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
- Ketobemidone Norketobemidone
- Norketobemidone Dihydroxy norketobemidone
- Ketobemidone Norketobemidone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.9893387 predictedDarkChem Lite v0.1.0 [M-H]- 152.64919 predictedDeepCCS 1.0 (2019) [M+H]+ 162.5162387 predictedDarkChem Lite v0.1.0 [M+H]+ 155.00719 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.2086387 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.10033 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0255743
- ChemSpider
- 141571
- ZINC
- ZINC000005768043
- Predicted Properties
Property Value Source Water Solubility 0.364 mg/mL ALOGPS logP 1.74 ALOGPS logP 1.49 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 9.23 Chemaxon pKa (Strongest Basic) 9.92 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 67.83 m3·mol-1 Chemaxon Polarizability 25.79 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