ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 853160
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(c(c1)OC)OC)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O5/c1-4-32-23(28)25(13-12-19-8-6-5-7-9-19)14-16-27(17-15-25)24(29)26-20-10-11-21(30-2)22(18-20)31-3/h5-11,18H,4,12-17H2,1-3H3,(H,26,29)
• InChIKey: DIAPDPYSMOMLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(3,4-dimethoxyphenyl)amino]carbonyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.580294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1641884
• LogD (pH = 7.4): 4.1641884
• Log P: 4.1641884
• 摩尔折射率: 124.0151 cm^3
• 极化性: 47.589966 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.89
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5