Metabolite cis-Hydroxy Perhexiline
- Name
- cis-Hydroxy Perhexiline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 293.4873
Monoisotopic: 293.271864747 - Chemical Formula
- C19H35NO
- InChI Key
- DZFRYNPJLZCKSC-BTRQGYIVSA-N
- InChI
- InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2/t16?,17?,18-,19-/m0/s1
- IUPAC Name
- 4-[(1S)-1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol
- SMILES
- O[C@H]1CCC(CC1)[C@@H](CC1CCCCN1)C1CCCCC1
- Reactions
- Perhexiline cis-Hydroxy Perhexiline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.5658792 predictedDarkChem Lite v0.1.0 [M-H]- 169.17154 predictedDeepCCS 1.0 (2019) [M+H]+ 187.8042792 predictedDarkChem Lite v0.1.0 [M+H]+ 171.52953 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.6303792 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.9767 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060644
- ChemSpider
- 35031767
- Predicted Properties
Property Value Source Water Solubility 0.000656 mg/mL ALOGPS logP 4.18 ALOGPS logP 4.14 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 18.08 Chemaxon pKa (Strongest Basic) 10.58 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.9 m3·mol-1 Chemaxon Polarizability 37.04 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon