ethyl 3-[(3-chlorophenyl)methyl]-1-(2-acetamidoacetyl)piperidine-3-carboxylate

• ChemBase编号: 775667
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C1(CN(C(=O)CNC(=O)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CNC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-3-26-18(25)19(11-15-6-4-7-16(20)10-15)8-5-9-22(13-19)17(24)12-21-14(2)23/h4,6-7,10H,3,5,8-9,11-13H2,1-2H3,(H,21,23)
• InChIKey: UFTZMEMQVFZXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-acetamidoacetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-acetamidoacetyl)piperidine-3-carboxylate
• 别名: ethyl 1-(N-acetylglycyl)-3-(3-chlorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.684625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7819322
• LogD (pH = 7.4): 1.7819303
• Log P: 1.7819324
• 摩尔折射率: 98.8102 cm^3
• 极化性: 38.640713 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: 3.05
• LOG S: -3.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5