ethyl 4-[(4-chlorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-4-carboxylate

• ChemBase编号: 499732
• 分子式: C23H24ClNO4
• 平均质量: 413.89396
• 单一同位素质量: 413.13938593
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(=O)c1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClNO4/c1-2-29-22(28)23(16-17-8-10-19(24)11-9-17)12-14-25(15-13-23)21(27)20(26)18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3
• InChIKey: OIVFAPCFPNWROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[oxo(phenyl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4451413
• LogD (pH = 7.4): 4.4451413
• Log P: 4.4451413
• 摩尔折射率: 111.7727 cm^3
• 极化性: 43.346497 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.05
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5