Metabolite m-Hydroxymethoxy ketobemidone

Name
m-Hydroxymethoxy ketobemidone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 277.3587
Monoisotopic: 277.167793607
Chemical Formula
C16H23NO3
InChI Key
YMCUUJLOWHXMHJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H23NO3/c1-4-15(19)16(7-9-17(2)10-8-16)12-5-6-14(20-3)13(18)11-12/h5-6,11,18H,4,7-10H2,1-3H3
IUPAC Name
1-[4-(3-hydroxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
SMILES
CCC(=O)C1(CCN(C)CC1)C1=CC(O)=C(OC)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-e46f64e3a6d9aa33870e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0090000000-a7001a159764a94e17c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-8afa905c2bbe5f2d5f8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000j-5980000000-cec5230f7291ca13bf9e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fhl-4950000000-b222889cd5c16d0e821b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-8960000000-d5b4db1b36f2cd3b6cbe
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.35362
predicted
DeepCCS 1.0 (2019)
[M+H]+172.71162
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.80478
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.8 mg/mLALOGPS
logP1.45ALOGPS
logP2.42Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.87Chemaxon
pKa (Strongest Basic)8.04Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.77 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity79.59 m3·mol-1Chemaxon
Polarizability31.21 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon