(1r,4r)-4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

• ChemBase ID: 171035
• Molecular Formular: C19H35NO
• Molecular Mass: 293.4873
• Monoisotopic Mass: 293.27186475
• SMILES: C1[C@H](CC[C@@H](C1)C(CC1CCCCN1)C1CCCCC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)C(C1CCCCC1)CC1CCCCN1
• 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?
• InChIKey: DZFRYNPJLZCKSC-BIZGZAPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol
• Synonyms: trans-4-[1-(Cyclohexyl)-2-(2-piperidinyl)ethyl]cyclohexanol; trans-Hydroxy Perhexiline(Mixture of Diastereomers)

Database IDs

• CAS Number: 917877-74-8
• PubChem SID: 164226945
• PubChem CID: 46781856

CALCULATED PROPERTIES

• Acid pKa: 18.08251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.90883553
• LogD (pH = 7.4): 1.2357751
• Log P: 4.14459
• Molar Refractivity: 88.8981 cm^3
• Polarizability: 35.70498 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 50-52°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H948910

A metabolite of Perhexiline.

REFERENCES

• Shah, R., et al.: Br. Med. J., 284, 295 (1982)
• Gould, B., et al.: Xenobiotica, 16, 491 (1982)
• Marquet, P., et al.: Ther. Drug Monit., 24, 255 (1982)
• Sallustio, B., et al.: Br. J. Clin. Pharmacol., 54, 107 (1982)