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

• ChemBase编号: 372907
• 分子式: C24H28ClNO3
• 平均质量: 413.93702
• 单一同位素质量: 413.17577144
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClNO3/c1-3-29-23(28)24(16-19-7-9-22(25)10-8-19)11-13-26(14-12-24)17-20-5-4-6-21(15-20)18(2)27/h4-10,15H,3,11-14,16-17H2,1-2H3
• InChIKey: IQKRQTUTTKSUCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9937406
• LogD (pH = 7.4): 4.535246
• Log P: 4.7865343
• 摩尔折射率: 116.9049 cm^3
• 极化性: 45.49061 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.03
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6