Metabolite Norketobemidone

Name
Norketobemidone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 233.3062
Monoisotopic: 233.141578857
Chemical Formula
C14H19NO2
InChI Key
BJTDPLRIKDSWIS-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO2/c1-2-13(17)14(6-8-15-9-7-14)11-4-3-5-12(16)10-11/h3-5,10,15-16H,2,6-9H2,1H3
IUPAC Name
1-[4-(3-hydroxyphenyl)piperidin-4-yl]propan-1-one
SMILES
CCC(=O)C1(CCNCC1)C1=CC(O)=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-baa3f283fe71a0330336
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0090000000-5fbaef8344e564100e93
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-3940000000-589510ece00422ea0632
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-1490000000-c1baa8e5b001db0ed223
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-8900000000-2298cf6cf161062320bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-3920000000-83193dfa239f8e936da9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.9893387
predicted
DarkChem Lite v0.1.0
[M-H]-152.64919
predicted
DeepCCS 1.0 (2019)
[M+H]+162.5162387
predicted
DarkChem Lite v0.1.0
[M+H]+155.00719
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.2086387
predicted
DarkChem Lite v0.1.0
[M+Na]+161.10033
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0255743
ChemSpider
141571
ZINC
ZINC000005768043
Predicted Properties
PropertyValueSource
Water Solubility0.364 mg/mLALOGPS
logP1.74ALOGPS
logP1.49Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.23Chemaxon
pKa (Strongest Basic)9.92Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity67.83 m3·mol-1Chemaxon
Polarizability25.79 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon