N-[4-(benzyloxy)cyclohexyl]-5-chloropentanamide

• ChemBase ID: 164554
• Molecular Formular: C18H26ClNO2
• Molecular Mass: 323.85754
• Monoisotopic Mass: 323.16520676
• SMILES: ClCCCCC(=O)NC1CC[C@@H](CC1)OCc1ccccc1
• Canonical SMILES: ClCCCCC(=O)NC1CC[C@H](CC1)OCc1ccccc1
• InChI: InChI=1S/C18H26ClNO2/c19-13-5-4-8-18(21)20-16-9-11-17(12-10-16)22-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,20,21)/t16?,17-
• InChIKey: HJFOCXDRFIKMQK-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)cyclohexyl]-5-chloropentanamide
• IUPAC Traditional name: N-[4-(benzyloxy)cyclohexyl]-5-chloropentanamide
• Synonyms: N-(trans-4-Benzyloxycyclohexyl)-5-chlorovaleramide; trans-5-Chloro-N-[4-(phenylmethoxy)cyclohexyl]pentanamide

Database IDs

• CAS Number: 98454-45-6
• PubChem SID: 162258689
• PubChem CID: 13436955

CALCULATED PROPERTIES

• Acid pKa: 15.290843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.481121
• LogD (pH = 7.4): 3.4811258
• Log P: 3.4811258
• Molar Refractivity: 90.2187 cm^3
• Polarizability: 35.409634 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 108-109.5°C

DETAILS

Toronto Research Chemicals - C379550

Intermediate of OPC-13013, a metabolite of Cilostazol.

REFERENCES

• Nishi, T., et al.: Chem. Pharm. Bull., 33, 1140 (1985)