Metabolite Ketobemidone N-oxide
- Name
- Ketobemidone N-oxide
- Description
- Not Available
- Structure
Structure for Ketobemidone N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 263.337
Monoisotopic: 263.15214354 - Chemical Formula
- C15H21NO3
- InChI Key
- HFMYBXUKKOZQHG-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H21NO3/c1-3-14(18)15(7-9-16(2,19)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
- IUPAC Name
- 4-(3-hydroxyphenyl)-1-methyl-4-propanoylpiperidin-1-ium-1-olate
- SMILES
- CCC(=O)C1(CC[N+](C)([O-])CC1)C1=CC(O)=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.95886 predictedDeepCCS 1.0 (2019) [M+H]+ 149.3169 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.22209 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041913
- KEGG Compound
- C11792
- ChemSpider
- 103877220
- ChEBI
- 6125
- ChEMBL
- CHEMBL47072
- Predicted Properties
Property Value Source Water Solubility 0.08 mg/mL ALOGPS logP 0.59 ALOGPS logP 1.56 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.42 Chemaxon pKa (Strongest Basic) 4.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.36 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 75.17 m3·mol-1 Chemaxon Polarizability 28.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon