ethyl 3-[(3-chlorophenyl)methyl]-1-(4-formylbenzoyl)piperidine-3-carboxylate

• ChemBase编号: 665079
• 分子式: C23H24ClNO4
• 平均质量: 413.89396
• 单一同位素质量: 413.13938593
• SMILES: C1(CN(C(=O)c2ccc(C=O)cc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)C=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClNO4/c1-2-29-22(28)23(14-18-5-3-6-20(24)13-18)11-4-12-25(16-23)21(27)19-9-7-17(15-26)8-10-19/h3,5-10,13,15H,2,4,11-12,14,16H2,1H3
• InChIKey: OCSIVVPVEPDSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(4-formylbenzoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(4-formylbenzoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(4-formylbenzoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.453892
• LogD (pH = 7.4): 4.453892
• Log P: 4.453892
• 摩尔折射率: 113.2612 cm^3
• 极化性: 43.13793 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: 4.7
• LOG S: -3.48
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5