ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 331736
• 分子式: C20H25ClN2O5
• 平均质量: 408.8759
• 单一同位素质量: 408.14519959
• SMILES: C1(=O)N(CC(=O)N2CCC(C(=O)OCC)(Cc3c(Cl)cccc3)CC2)CCO1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCOC1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN2O5/c1-2-27-18(25)20(13-15-5-3-4-6-16(15)21)7-9-22(10-8-20)17(24)14-23-11-12-28-19(23)26/h3-6H,2,7-14H2,1H3
• InChIKey: SGSWKELRJUOLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.387947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.297467
• LogD (pH = 7.4): 2.297467
• Log P: 2.297467
• 摩尔折射率: 103.5155 cm^3
• 极化性: 40.48986 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.92
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5