ethyl 4-[(4-chlorophenyl)methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate

• ChemBase编号: 849810
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-2-28-20(26)22(16-17-8-10-18(23)11-9-17)12-14-25(15-13-22)21(27)24-19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3,(H,24,27)
• InChIKey: FDYJFYYWHADXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
• 别名: ethyl 1-(anilinocarbonyl)-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.424457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.639007
• LogD (pH = 7.4): 4.6390066
• Log P: 4.639007
• 摩尔折射率: 111.2925 cm^3
• 极化性: 42.574135 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4