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

• ChemBase编号: 741900
• 分子式: C20H25ClN2O5
• 平均质量: 408.8759
• 单一同位素质量: 408.14519959
• SMILES: C1(CN(C(=O)CN2C(=O)OCC2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCOC1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H25ClN2O5/c1-2-27-18(25)20(12-15-5-3-6-16(21)11-15)7-4-8-23(14-20)17(24)13-22-9-10-28-19(22)26/h3,5-6,11H,2,4,7-10,12-14H2,1H3
• InChIKey: FEYRXMFLFCRZBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.377674
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4533746
• LogD (pH = 7.4): 2.4533746
• Log P: 2.4533746
• 摩尔折射率: 103.3615 cm^3
• 极化性: 40.487503 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: 3.84
• LOG S: -3.02
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5