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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:22:27 UTC
Update Date2023-02-21 17:27:14 UTC
HMDB IDHMDB0039835
Secondary Accession Numbers
  • HMDB39835
Metabolite Identification
Common Name2-(2-Furanyl)piperidine
Description2-(2-Furanyl)piperidine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 2-(2-Furanyl)piperidine.
Structure
Data?1677000434
Synonyms
ValueSource
2-(2-Piperidinyl)furanHMDB
Chemical FormulaC9H13NO
Average Molecular Weight151.2056
Monoisotopic Molecular Weight151.099714043
IUPAC Name2-(furan-2-yl)piperidine
Traditional Name2-(furan-2-yl)piperidine
CAS Registry Number97073-24-0
SMILES
C1CCC(NC1)C1=CC=CO1
InChI Identifier
InChI=1S/C9H13NO/c1-2-6-10-8(4-1)9-5-3-7-11-9/h3,5,7-8,10H,1-2,4,6H2
InChI KeyMIJFUNGHFNXZGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Piperidine
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility10250 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.59 g/LALOGPS
logP1.71ALOGPS
logP1.5ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.51 m³·mol⁻¹ChemAxon
Polarizability17.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.63331661259
DarkChem[M-H]-129.72831661259
DeepCCS[M+H]+136.30530932474
DeepCCS[M-H]-133.92330932474
DeepCCS[M-2H]-170.27230932474
DeepCCS[M+Na]+145.33530932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.032859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-137.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Furanyl)piperidineC1CCC(NC1)C1=CC=CO11695.2Standard polar33892256
2-(2-Furanyl)piperidineC1CCC(NC1)C1=CC=CO11159.2Standard non polar33892256
2-(2-Furanyl)piperidineC1CCC(NC1)C1=CC=CO11211.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(2-Furanyl)piperidine,1TMS,isomer #1C[Si](C)(C)N1CCCCC1C1=CC=CO11443.1Semi standard non polar33892256
2-(2-Furanyl)piperidine,1TMS,isomer #1C[Si](C)(C)N1CCCCC1C1=CC=CO11389.6Standard non polar33892256
2-(2-Furanyl)piperidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC1C1=CC=CO11674.1Semi standard non polar33892256
2-(2-Furanyl)piperidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC1C1=CC=CO11595.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Furanyl)piperidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-8900000000-35ebdf628ec830d48dcc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Furanyl)piperidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Positive-QTOFsplash10-0udi-0900000000-c496bf6ddd23ffe684fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Positive-QTOFsplash10-0udi-4900000000-61cf939333bef226a19b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Positive-QTOFsplash10-0f8c-9000000000-77aacf0124d684c083df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Negative-QTOFsplash10-0udi-0900000000-3822f1bf3db0c3ff1bb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Negative-QTOFsplash10-0udi-1900000000-c0fa8e7e41977cc0045f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Negative-QTOFsplash10-0q33-9700000000-1614ee9ab48249ecc3f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Negative-QTOFsplash10-0udi-0900000000-1c71ef4ed8c1b09fb8632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Negative-QTOFsplash10-0udi-4900000000-50300778517d7a1e37cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Negative-QTOFsplash10-0007-9100000000-04d87fcbace060fdcbb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Positive-QTOFsplash10-0udi-3900000000-d905dd55089ae9cbce6b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Positive-QTOFsplash10-0udi-3900000000-c3cd66275a444535d6172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Positive-QTOFsplash10-0kar-9300000000-0240149210d45de48ba92021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019488
KNApSAcK IDNot Available
Chemspider ID3902331
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4715025
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .