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

• ChemBase编号: 540653
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C1(CN(C(=O)Nc2cc(c(cc2)OC)OC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(c(c1)OC)OC)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O5/c1-5-32-23(28)25(16-19-10-7-6-9-18(19)2)13-8-14-27(17-25)24(29)26-20-11-12-21(30-3)22(15-20)31-4/h6-7,9-12,15H,5,8,13-14,16-17H2,1-4H3,(H,26,29)
• InChIKey: LUBSOCZOVZAJFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.388949
• LogD (pH = 7.4): 4.3889484
• Log P: 4.388949
• 摩尔折射率: 124.3013 cm^3
• 极化性: 47.513515 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.32
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4