ethyl 1-[(3-acetylphenyl)carbamoyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 373260
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1cccc(c1)C(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H27ClN2O4/c1-3-31-22(29)24(16-19-7-4-5-10-21(19)25)11-13-27(14-12-24)23(30)26-20-9-6-8-18(15-20)17(2)28/h4-10,15H,3,11-14,16H2,1-2H3,(H,26,30)
• InChIKey: XABHDZSNHNJRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-acetylphenyl)carbamoyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-acetylphenyl)carbamoyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[(3-acetylphenyl)amino]carbonyl}-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.122458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1966543
• LogD (pH = 7.4): 4.196654
• Log P: 4.196655
• 摩尔折射率: 121.6953 cm^3
• 极化性: 46.324123 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 4.03
• LOG S: -5.73
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5