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

• ChemBase编号: 164554
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[4-(benzyloxy)cyclohexyl]-5-chloropentanamide
• IUPAC传统名: N-[4-(benzyloxy)cyclohexyl]-5-chloropentanamide
• 别名: N-(trans-4-Benzyloxycyclohexyl)-5-chlorovaleramide; trans-5-Chloro-N-[4-(phenylmethoxy)cyclohexyl]pentanamide

登记号

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

理论计算性质

• Acid pKa: 15.290843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.481121
• LogD (pH = 7.4): 3.4811258
• Log P: 3.4811258
• 摩尔折射率: 90.2187 cm^3
• 极化性: 35.409634 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid
• 熔点: 108-109.5°C

详细说明

Toronto Research Chemicals - C379550

Intermediate of OPC-13013, a metabolite of Cilostazol.

参考文献

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