ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-ethylphenyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 668202
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1c(CC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccccc1CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-3-19-7-5-6-8-21(19)26-23(29)27-15-13-24(14-16-27,22(28)30-4-2)17-18-9-11-20(25)12-10-18/h5-12H,3-4,13-17H2,1-2H3,(H,26,29)
• InChIKey: CTURHHTXRGJEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-ethylphenyl)carbamoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-ethylphenyl)carbamoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[(2-ethylphenyl)amino]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.536632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5969973
• LogD (pH = 7.4): 5.596997
• Log P: 5.5969973
• 摩尔折射率: 120.9347 cm^3
• 极化性: 46.17583 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4