Metabolite trans-hydroxyperhexilline
- Name
- trans-hydroxyperhexilline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 293.495
Monoisotopic: 293.271864751 - Chemical Formula
- C19H35NO
- InChI Key
- DZFRYNPJLZCKSC-CRIGQSRLSA-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?
- IUPAC Name
- (1s,4s)-4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol
- SMILES
- O[C@H]1CC[C@H](CC1)C(CC1CCCCN1)C1CCCCC1
- Reactions
- Perhexiline trans-hydroxyperhexilline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.4477 predictedDeepCCS 1.0 (2019) [M+H]+ 170.80568 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.0728 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23976706
- 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 36.74 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