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Showing NP-Card for Piperidines (NP0334858)

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Record Information
Version2.0
Created at2024-09-10 22:48:48 UTC
Updated at2024-09-10 22:48:48 UTC
NP-MRD IDNP0334858
Secondary Accession NumbersNone
Natural Product Identification
Common NamePiperidines
Description Piperidines was first documented in 2024 (PMID: 39236294). Based on a literature review a small amount of articles have been published on Piperidines (PMID: 39214507) (PMID: 39193285) (PMID: 39189692) (PMID: 39082579).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334858 (Piperidines)

Structure #1
  Mrv2104 05262301212D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  1   7   1
M  END
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3D MOL for NP0334858 (Piperidines)

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3D SDF for NP0334858 (Piperidines)
Structure #1
  Mrv2104 05262301212D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0334858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1[NH2+]CC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1

> <INCHI_KEY>
LXBIFEVIBLOUGU-UHFFFAOYNA-O

> <FORMULA>
C6H14NO4

> <MOLECULAR_WEIGHT>
164.18

> <EXACT_MASS>
164.091734355

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.212901451684814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-ium

> <JCHEM_LOGP>
-2.885743183

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.040882857401085

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906053630987143

> <JCHEM_PKA_STRONGEST_BASIC>
8.062727249499266

> <JCHEM_POLAR_SURFACE_AREA>
97.53000000000002

> <JCHEM_REFRACTIVITY>
47.98929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334858 (Piperidines)
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PDB for NP0334858 (Piperidines)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4    7                                                       
CONECT    2    3    8                                                       
CONECT    3    2    5    7                                                  
CONECT    4    1    6    9                                                  
CONECT    5    3    6   10                                                  
CONECT    6    4    5   11                                                  
CONECT    7    1    3                                                       
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0334858 (Piperidines)
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SMILES for NP0334858 (Piperidines)
OCC1[NH2+]CC(O)C(O)C1O
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INCHI for NP0334858 (Piperidines)
InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H14NO4
Average Mass164.1800 Da
Monoisotopic Mass164.09173 Da
IUPAC Name3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-ium
Traditional Name3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-ium
CAS Registry NumberNot Available
SMILES
OCC1[NH2+]CC(O)C(O)C1O
InChI Identifier
InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1
InChI KeyLXBIFEVIBLOUGU-UHFFFAOYNA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-2.9ChemAxon
pKa (Strongest Acidic)12.91ChemAxon
pKa (Strongest Basic)8.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area97.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.99 m³·mol⁻¹ChemAxon
Polarizability16.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPiperidine  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang Y, Kuang J, Ma Y, Wang L, Fang W: Direct alpha,beta-C-H Difunctionalization of Piperidines for the Construction of the N,O-Acetal Skeleton via 1,5-Hydride Transfer. J Org Chem. 2024 Sep 20;89(18):13373-13385. doi: 10.1021/acs.joc.4c01539. Epub  2024 Sep 5. [PubMed:39236294  ] 
  2. Hernandez-Vazquez E, Ramirez-Trinidad A, Tovar-Roman CE, Rivera Chavez JA, Huerta-Salazar E: N-acyl-4-arylaminopiperidines: Design and synthesis of a potential antimicrobial scaffold. Bioorg Med Chem Lett. 2024 Nov 1;112:129936. doi: 10.1016/j.bmcl.2024.129936.  Epub 2024 Aug 29. [PubMed:39214507  ] 
  3. Beng TK, Anosike IS, Kaur J: Stereocontrolled and time-honored access to piperidine- and pyrrolidine-fused 3-methylenetetrahydropyrans using lactam-tethered alkenols. RSC Adv. 2024 Aug 27;14(37):26913-26919. doi: 10.1039/d4ra04916k. eCollection  2024 Aug 22. [PubMed:39193285  ] 
  4. Wang J, Zhao X, Wang Y, Wang Z, Zhang C, Zong L, Li W, Li T, Chen M: Electrochemically chalcogenative annulation enabled construction of functionalized saturated N-heterocycles. Chem Commun (Camb). 2024 Sep 12;60(74):10156-10159. doi: 10.1039/d4cc03432e. [PubMed:39189692  ] 
  5. Satbayeva EM, Zhumakova SS, Khaiitova MD, Kemelbekov US, Tursunkhodzhaeva FM, Azamatov AA, Tursymbek SN, Sabirov VK, Nurgozhin TS, Yu VK, Seilkhanov TM: Experimental study of local anesthetic and antiarrhythmic activities of fluorinated ethynylpiperidine derivatives. Braz J Med Biol Res. 2024 Jul 29;57:e13429. doi: 10.1590/1414-431X2024e13429.  eCollection 2024. [PubMed:39082579  ]