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

• ChemBase编号: 375724
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CNC(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-3-26-18(25)19(12-15-6-4-5-7-16(15)20)8-10-22(11-9-19)17(24)13-21-14(2)23/h4-7H,3,8-13H2,1-2H3,(H,21,23)
• InChIKey: ZCJVQDMBOBBXIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.472965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6260247
• LogD (pH = 7.4): 1.6260216
• Log P: 1.6260248
• 摩尔折射率: 98.9642 cm^3
• 极化性: 38.643097 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: 1.89
• LOG S: -2.29
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5