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

• ChemBase编号: 684995
• 分子式: C24H26ClNO4
• 平均质量: 427.92054
• 单一同位素质量: 427.155036
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccccc1C(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClNO4/c1-3-30-23(29)24(16-18-8-10-19(25)11-9-18)12-14-26(15-13-24)22(28)21-7-5-4-6-20(21)17(2)27/h4-11H,3,12-16H2,1-2H3
• InChIKey: HSUHIVFBGSJLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.14313
• LogD (pH = 7.4): 4.14313
• Log P: 4.14313
• 摩尔折射率: 117.234 cm^3
• 极化性: 44.975937 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: 3.7
• LOG S: -4.36
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5