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Showing NP-Card for 1-(piperidin-2-yl)butan-2-one (NP0207443)

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Record Information
Version2.0
Created at2022-09-05 04:03:29 UTC
Updated at2022-09-05 04:03:29 UTC
NP-MRD IDNP0207443
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(piperidin-2-yl)butan-2-one
DescriptionSCHEMBL9979987 belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 1-(piperidin-2-yl)butan-2-one is found in Sedum lancerottense. Based on a literature review very few articles have been published on SCHEMBL9979987.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0207443 (1-(piperidin-2-yl)butan-2-one)


  Mrv1652309052206032D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for NP0207443 (1-(piperidin-2-yl)butan-2-one)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0963    0.7482   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -0.3660    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -0.0379    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.0446   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -1.0137    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -0.5915    0.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0530   -0.2533   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.2699   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    0.7729   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    0.4151    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.4706    1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    0.7139   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    1.7152    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    0.5182    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -0.6252    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -1.2413   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -1.9684   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -1.2901    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -1.4809    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.7512   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.0372   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.1076   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -1.2578   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    0.7366   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.7887   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    1.0741    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -0.6247    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.4163    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
M  END
Download

3D SDF for NP0207443 (1-(piperidin-2-yl)butan-2-one)


  Mrv1652309052206032D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)CC1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO/c1-2-9(11)7-8-5-3-4-6-10-8/h8,10H,2-7H2,1H3

> <INCHI_KEY>
RHLYAWVHQJCIJV-UHFFFAOYSA-N

> <FORMULA>
C9H17NO

> <MOLECULAR_WEIGHT>
155.241

> <EXACT_MASS>
155.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.3840734394778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(piperidin-2-yl)butan-2-one

> <JCHEM_LOGP>
1.4624121443333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.534961307743323

> <JCHEM_PKA_STRONGEST_BASIC>
9.863732057509786

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.467600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(piperidin-2-yl)butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0207443 (1-(piperidin-2-yl)butan-2-one)

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PDB for NP0207443 (1-(piperidin-2-yl)butan-2-one)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0207443 (1-(piperidin-2-yl)butan-2-one)
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SMILES for NP0207443 (1-(piperidin-2-yl)butan-2-one)
CCC(=O)CC1CCCCN1
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INCHI for NP0207443 (1-(piperidin-2-yl)butan-2-one)
InChI=1S/C9H17NO/c1-2-9(11)7-8-5-3-4-6-10-8/h8,10H,2-7H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H17NO
Average Mass155.2410 Da
Monoisotopic Mass155.13101 Da
IUPAC Name1-(piperidin-2-yl)butan-2-one
Traditional Name1-(piperidin-2-yl)butan-2-one
CAS Registry NumberNot Available
SMILES
CCC(=O)CC1CCCCN1
InChI Identifier
InChI=1S/C9H17NO/c1-2-9(11)7-8-5-3-4-6-10-8/h8,10H,2-7H2,1H3
InChI KeyRHLYAWVHQJCIJV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sedum lancerottenseLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPiperidines  
Sub ClassNot Available
Direct ParentPiperidines  
Alternative Parents
Substituents
  • Beta-aminoketone
    • 

  • Piperidine
    • 

  • Ketone
    • 

  • Secondary aliphatic amine
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.46ChemAxon
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)9.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.47 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID49621861  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67992714  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]