NP-MRD: Showing NP-Card for (2e)-1-(piperidin-1-yl)octadec-2-en-1-one (NP0224367)

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Record Information

Version

2.0

Created at

2022-09-06 02:42:41 UTC

Updated at

2022-09-06 02:42:41 UTC

NP-MRD ID

NP0224367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-1-(piperidin-1-yl)octadec-2-en-1-one

Description

Pipercitine belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Pipercitine is a moderately basic compound (based on its pKa). Outside of the human body, Pipercitine has been detected, but not quantified in, herbs and spices. (2e)-1-(piperidin-1-yl)octadec-2-en-1-one is found in Piper nigrum. This could make pipercitine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
    8.6180   -0.6579    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.3296    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9726   -0.2210   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -0.5608   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412    0.6296   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    0.1572   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    1.3492   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    1.0360   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -0.0074   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.2486   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -1.2578   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -0.8873    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.3958    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.3564    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.6937    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.7024    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    0.1162   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    0.1647   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499    1.1210   -1.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0540   -0.5989   -0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957   -1.7691    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704   -1.3164    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9149   -0.1645    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4049   -0.1898   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977   -0.1118   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720   -0.3024    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271   -0.7220    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990   -1.6591    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1833    0.5361    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5836    1.3024    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697   -1.1584   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    0.5153   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565   -1.3894   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5807   -0.9171   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    1.3480   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    1.1298    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -0.2814   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -0.6037   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    2.1125   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    1.7868   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    1.9854   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066    0.7041   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -0.9099   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.4604    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -0.6455   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    0.7097   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -2.2716   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.3939   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.8805    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -1.6982    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    1.2569    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.6563    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.3804    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.2095   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.4490    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.6918    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -1.4293    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    0.8306   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1565   -2.3393   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277   -2.5055    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767   -0.9209    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829   -2.1324    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8068   -0.3089    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4785    0.8173    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0355    0.7139   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -1.0592   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4985   -0.8697   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1435    0.8815   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
M  END


  Mrv0541 05061311312D          

 25 25  0  0  0  0            999 V2000
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3/b20-17+

> <INCHI_KEY>
PPSREOHNKFETQU-LVZFUZTISA-N

> <FORMULA>
C23H43NO

> <MOLECULAR_WEIGHT>
349.5936

> <EXACT_MASS>
349.334465003

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59485911366057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
7.634319246666668

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.4718731884438396

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
111.13649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      34.676  20.020   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      33.342  22.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16   18   19                                                       
CONECT   17   15   20                                                       
CONECT   18   16   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   24                                                       
CONECT   23   20   24   25                                                  
CONECT   24   21   22   23                                                  
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
1-(1-oxo-2-Octadecenyl)piperidine, 9ci	HMDB
N-(2-Octadecenoyl)piperidine	HMDB

Chemical Formula

C₂₃H₄₃NO

Average Mass

349.5936 Da

Monoisotopic Mass

349.33447 Da

IUPAC Name

(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

Traditional Name

(2E)-1-(piperidin-1-yl)octadec-2-en-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1

InChI Identifier

InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3/b20-17+

InChI Key

PPSREOHNKFETQU-LVZFUZTISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper nigrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.19	ALOGPS
logP	7.63	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	111.14 m³·mol⁻¹	ChemAxon
Polarizability	47.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019599

KNApSAcK ID

Not Available

Chemspider ID

10235300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12575258

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-1-(piperidin-1-yl)octadec-2-en-1-one (NP0224367)

MOL for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

3D MOL for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

3D SDF for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

3D-SDF for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

PDB for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

3D PDB for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

SMILES for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

INCHI for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

Structure for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)

3D Structure for NP0224367 ((2e)-1-(piperidin-1-yl)octadec-2-en-1-one)