N-(2,4-Eicosadienoyl)piperidine (CHEM026824)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:15:37 UTC
Update Date2016-11-09 01:18:20 UTC
Accession NumberCHEM026824
Identification
Common NameN-(2,4-Eicosadienoyl)piperidine
ClassSmall Molecule
DescriptionN-(2,4-Eicosadienoyl)piperidine is an alkaloid from Piper retrofractum (Javanese long pepper
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(1-oxo-2,4-Eicosadienyl)piperidine, 9ciHMDB
2,4-Eicosadienoic acid piperidideHMDB
Chemical FormulaC25H45NO
Average Molecular Mass375.631 g/mol
Monoisotopic Mass375.350 g/mol
CAS Registry Number74267-84-8
IUPAC Name(2Z,4E)-1-(piperidin-1-yl)icosa-2,4-dien-1-one
Traditional Name(2Z,4E)-1-(piperidin-1-yl)icosa-2,4-dien-1-one
SMILESCCCCCCCCCCCCCCC\C=C\C=C/C(=O)N1CCCCC1
InChI IdentifierInChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h16-17,19,22H,2-15,18,20-21,23-24H2,1H3/b17-16+,22-19-
InChI KeyTTZBCLRAHANIFC-LFJSVAKUSA-N
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassN-acylpiperidines
Direct ParentN-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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.0e-05 g/LALOGPS
logP8.68ALOGPS
logP8.16ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity121.46 m³·mol⁻¹ChemAxon
Polarizability50.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-5983000000-523d5c4db834d84705aaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3119000000-0e7f3f60c0ace8b42753Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9472000000-b4ad579b424844e7bffcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9220000000-d3312465db3299831e56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-6a2acf26f65718e5777eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-7349000000-59e9b767d57bdce177a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-27a45a8a1160b60b5bf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5039000000-03359055632765f48affSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9011000000-9a2e3d5854934684c6f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-ddca22409dff2c47f34bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-7a9c3c99b9a8f4f397cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0319000000-104b112084ca232220dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9437000000-4c486abdb35537e47169Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032001
FooDB IDFDB008696
Phenol Explorer IDNot Available
KNApSAcK IDC00057530
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776932
ChEBI ID174967
PubChem Compound ID131751242
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.