ethyl 4-[(4-chlorophenyl)methyl]-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 338565
• 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(c(ccc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1cccc(c1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-4-30-22(28)24(16-19-8-10-20(25)11-9-19)12-14-27(15-13-24)23(29)26-21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3,(H,26,29)
• InChIKey: YCCRQWFANBRKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6658497
• LogD (pH = 7.4): 5.6658497
• Log P: 5.6658497
• 摩尔折射率: 121.3749 cm^3
• 极化性: 46.100025 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4