Metabolite Cyclohexane ring hydroxy desvenlafaxine
- Name
- Cyclohexane ring hydroxy desvenlafaxine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 279.38
Monoisotopic: 279.183443669 - Chemical Formula
- C16H25NO3
- InChI Key
- ZCPNCESOXFGVLN-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H25NO3/c1-17(2)11-15(12-3-5-13(18)6-4-12)16(20)9-7-14(19)8-10-16/h3-6,14-15,18-20H,7-11H2,1-2H3
- IUPAC Name
- 1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexane-1,4-diol
- SMILES
- CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCC(O)CC1
- Reactions
- Desvenlafaxine Cyclohexane ring hydroxy desvenlafaxine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.9153 predictedDeepCCS 1.0 (2019) [M+H]+ 171.2733 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.36646 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10166192
- Predicted Properties
Property Value Source Water Solubility 4.43 mg/mL ALOGPS logP 1.33 ALOGPS logP 0.91 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 10.11 Chemaxon pKa (Strongest Basic) 8.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 63.93 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 80.21 m3·mol-1 Chemaxon Polarizability 31.24 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