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

• ChemBase编号: 708866
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)NC1CCCCC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H34N2O4/c1-2-28-21(26)23(15-18-29-20-11-7-4-8-12-20)13-16-25(17-14-23)22(27)24-19-9-5-3-6-10-19/h4,7-8,11-12,19H,2-3,5-6,9-10,13-18H2,1H3,(H,24,27)
• InChIKey: FWMKFMIPKAXGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5803328
• LogD (pH = 7.4): 3.5803335
• Log P: 3.5803335
• 摩尔折射率: 112.0371 cm^3
• 极化性: 43.969734 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6