ethyl 3-[(3-chlorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

• ChemBase编号: 740701
• 分子式: C23H24ClNO4
• 平均质量: 413.89396
• 单一同位素质量: 413.13938593
• SMILES: C1(CN(C(=O)C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccccc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClNO4/c1-2-29-22(28)23(15-17-8-6-11-19(24)14-17)12-7-13-25(16-23)21(27)20(26)18-9-4-3-5-10-18/h3-6,8-11,14H,2,7,12-13,15-16H2,1H3
• InChIKey: RMYYGXLHVSLSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[oxo(phenyl)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.601049
• LogD (pH = 7.4): 4.601049
• Log P: 4.601049
• 摩尔折射率: 111.6187 cm^3
• 极化性: 43.346897 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: 4.83
• LOG S: -4.25
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5