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

• ChemBase编号: 750679
• 分子式: C20H25FN2O5
• 平均质量: 392.4213032
• 单一同位素质量: 392.17475013
• SMILES: C1(CN(C(=O)CN2C(=O)OCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCOC1=O)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2O5/c1-2-27-18(25)20(12-15-6-3-4-7-16(15)21)8-5-9-23(14-20)17(24)13-22-10-11-28-19(22)26/h3-4,6-7H,2,5,8-14H2,1H3
• InChIKey: XNSKQTPHTLWIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-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): 1.9920318
• LogD (pH = 7.4): 1.9920318
• Log P: 1.9920318
• 摩尔折射率: 98.7731 cm^3
• 极化性: 38.3089 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: 3.27
• LOG S: -2.19
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5