ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 398692
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C1(CN(C(=O)CCN2OCCC2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C23H34N2O4/c1-2-28-22(27)23(13-6-11-20-9-4-3-5-10-20)14-7-15-24(19-23)21(26)12-17-25-16-8-18-29-25/h3-5,9-10H,2,6-8,11-19H2,1H3
• InChIKey: KNMYLFIJLXJDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-isoxazolidinyl)propanoyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8021533
• LogD (pH = 7.4): 2.8023171
• Log P: 2.8023193
• 摩尔折射率: 112.3809 cm^3
• 极化性: 44.296066 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -2.71
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8