Metabolite Dihydroxy ketobemidone
- Name
- Dihydroxy ketobemidone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 263.3321
Monoisotopic: 263.152143543 - Chemical Formula
- C15H21NO3
- InChI Key
- MDTMDEIAXKFDTH-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H21NO3/c1-3-14(19)15(6-8-16(2)9-7-15)11-4-5-12(17)13(18)10-11/h4-5,10,17-18H,3,6-9H2,1-2H3
- IUPAC Name
- 1-[4-(3,4-dihydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
- SMILES
- CCC(=O)C1(CCN(C)CC1)C1=CC(O)=C(O)C=C1
- Reactions
- Ketobemidone Dihydroxy ketobemidone
- Dihydroxy ketobemidone p-Hydroxymethoxy ketobemidone
- Dihydroxy ketobemidone m-Hydroxymethoxy ketobemidone
- Ketobemidone Dihydroxy ketobemidone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.74757 predictedDeepCCS 1.0 (2019) [M+H]+ 170.10558 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.19872 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 11.1 mg/mL ALOGPS logP 1.22 ALOGPS logP 2.13 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 9.3 Chemaxon pKa (Strongest Basic) 8.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 60.77 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 75.11 m3·mol-1 Chemaxon Polarizability 29.1 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