ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-methylphenyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 755284
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-3-29-21(27)23(16-18-6-8-19(24)9-7-18)12-14-26(15-13-23)22(28)25-20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3,(H,25,28)
• InChIKey: XWCIMUZSOOBQSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797316
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1524286
• LogD (pH = 7.4): 5.152428
• Log P: 5.1524286
• 摩尔折射率: 116.3337 cm^3
• 极化性: 44.336304 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4