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Showing NP-Card for 1-Piperidinecarboxaldehyde (NP0047316)

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Record Information
Version2.0
Created at2022-03-17 20:38:09 UTC
Updated at2022-03-17 20:38:09 UTC
NP-MRD IDNP0047316
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Piperidinecarboxaldehyde
Description1-Piperidinecarboxaldehyde, also known as 1-formyl-piperidine or FPI, 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-Piperidinecarboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Piperidinecarboxaldehyde has been detected, but not quantified in, herbs and spices and pepper (spice). This could make 1-piperidinecarboxaldehyde a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047316 (1-Piperidinecarboxaldehyde)


  Mrv0541 02231217262D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  3  8  1  0  0  0  0
M  END
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3D MOL for NP0047316 (1-Piperidinecarboxaldehyde)

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3D SDF for NP0047316 (1-Piperidinecarboxaldehyde)

  Mrv0541 02231217262D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2

> <INCHI_KEY>
FEWLNYSYJNLUOO-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.1576

> <EXACT_MASS>
113.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.49722747990726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-1-carbaldehyde

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.2187312269999998

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.010242103300390992

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
31.910799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047316 (1-Piperidinecarboxaldehyde)
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PDB for NP0047316 (1-Piperidinecarboxaldehyde)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0047316 (1-Piperidinecarboxaldehyde)
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SMILES for NP0047316 (1-Piperidinecarboxaldehyde)
O=CN1CCCCC1
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INCHI for NP0047316 (1-Piperidinecarboxaldehyde)
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
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Synonyms
ValueSource
1-Formyl-piperidineHMDB
1-FormylpiperidineHMDB
1-PiperidinecarbaldehydeHMDB
FormylpiperidineHMDB
FPIHMDB
N-FormylpiperidinHMDB
N-FormylpiperidineHMDB
NFPHMDB
Piperidine-1-carbaldehydeHMDB
Piperidine-1-carboxaldehydeHMDB
Piperidine-N-carbaldehydeHMDB
PiperidinoformamideHMDB
Chemical FormulaC6H11NO
Average Mass113.1576 Da
Monoisotopic Mass113.08406 Da
IUPAC Namepiperidine-1-carbaldehyde
Traditional NameN-formylpiperidine
CAS Registry Number2591-86-8
SMILES
O=CN1CCCCC1
InChI Identifier
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
InChI KeyFEWLNYSYJNLUOO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Piper nigrum L.FooDB
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
  • 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 FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP0.21ALOGPS
logP0.22ChemAxon
logS0.4ALOGPS
pKa (Strongest Basic)-0.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.91 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031702  
DrugBank IDDB04113  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008365  
KNApSAcK IDNot Available
Chemspider ID16486  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17429  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available