Metabolite Dihydroxy norketobemidone
- Name
- Dihydroxy norketobemidone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 249.3056
Monoisotopic: 249.136493479 - Chemical Formula
- C14H19NO3
- InChI Key
- XOZROGPZDNSCPU-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H19NO3/c1-2-13(18)14(5-7-15-8-6-14)10-3-4-11(16)12(17)9-10/h3-4,9,15-17H,2,5-8H2,1H3
- IUPAC Name
- 1-[4-(3,4-dihydroxyphenyl)piperidin-4-yl]propan-1-one
- SMILES
- CCC(=O)C1(CCNCC1)C1=CC(O)=C(O)C=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]- 161.00938 predictedDeepCCS 1.0 (2019) [M+H]+ 163.36739 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.46053 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.32 mg/mL ALOGPS logP 1.19 ALOGPS logP 1.08 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 9.89 Chemaxon pKa (Strongest Basic) 9.11 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.81 m3·mol-1 Chemaxon Polarizability 26.75 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