ethyl 1-[3-(dimethylcarbamoyl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 342132
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C1(CN(C(=O)CCC(=O)N(C)C)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C23H34N2O4/c1-4-29-22(28)23(15-8-12-19-10-6-5-7-11-19)16-9-17-25(18-23)21(27)14-13-20(26)24(2)3/h5-7,10-11H,4,8-9,12-18H2,1-3H3
• InChIKey: YMHTUUTZNJELHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(dimethylcarbamoyl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(dimethylcarbamoyl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(dimethylamino)-4-oxobutanoyl]-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): 2.6375804
• LogD (pH = 7.4): 2.6375804
• Log P: 2.6375804
• 摩尔折射率: 112.9128 cm^3
• 极化性: 44.017033 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: 3.79
• LOG S: -3.45
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8