ethyl 1-(cyclohexylcarbamoyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 397763
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)NC1CCCCC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-2-28-21(26)23(14-13-19-9-5-3-6-10-19)15-17-25(18-16-23)22(27)24-20-11-7-4-8-12-20/h3,5-6,9-10,20H,2,4,7-8,11-18H2,1H3,(H,24,27)
• InChIKey: ZSLKUBGFSTZKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclohexylcarbamoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclohexylcarbamoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(cyclohexylamino)carbonyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.322743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2612324
• LogD (pH = 7.4): 4.2612333
• Log P: 4.2612333
• 摩尔折射率: 110.5445 cm^3
• 极化性: 43.28524 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5