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

• ChemBase编号: 487845
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C1(CN(C(=O)CCN2C(=O)CCC2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C24H34N2O4/c1-2-30-23(29)24(14-6-11-20-9-4-3-5-10-20)15-8-17-26(19-24)22(28)13-18-25-16-7-12-21(25)27/h3-5,9-10H,2,6-8,11-19H2,1H3
• InChIKey: UALPJFOEHNAWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7547164
• LogD (pH = 7.4): 2.7547166
• Log P: 2.7547166
• 摩尔折射率: 115.6988 cm^3
• 极化性: 45.131428 Å^3
• 极化表面积: 66.92 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: 3.92
• LOG S: -3.17
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8