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

• ChemBase编号: 491119
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C1(=O)N(CC(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)CCO1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCOC1=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N2O5/c1-2-27-19(25)21(9-8-17-6-4-3-5-7-17)10-12-22(13-11-21)18(24)16-23-14-15-28-20(23)26/h3-7H,2,8-16H2,1H3
• InChIKey: FJMUIFHEQHJUQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.40705 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.387949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1379912
• LogD (pH = 7.4): 2.1379912
• Log P: 2.1379912
• 摩尔折射率: 103.3117 cm^3

Provided by Chembridge

• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.89