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

• ChemBase编号: 557606
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: C1(=O)N(CC(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)CCO1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H30N2O5/c1-2-28-20(26)22(10-6-9-18-7-4-3-5-8-18)11-13-23(14-12-22)19(25)17-24-15-16-29-21(24)27/h3-5,7-8H,2,6,9-17H2,1H3
• InChIKey: VQICBQQLIZPWAB-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.387949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5825598
• LogD (pH = 7.4): 2.5825598
• Log P: 2.5825598
• 摩尔折射率: 107.9127 cm^3
• 极化性: 42.168316 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.62
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7