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

• ChemBase编号: 823867
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(CN(C(=O)CN2C(=O)CCC2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C23H32N2O4/c1-2-29-22(28)23(13-6-11-19-9-4-3-5-10-19)14-8-16-25(18-23)21(27)17-24-15-7-12-20(24)26/h3-5,9-10H,2,6-8,11-18H2,1H3
• InChIKey: VZIWWYPKHJKMPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.468445
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.517704
• LogD (pH = 7.4): 2.517704
• Log P: 2.517704
• 摩尔折射率: 110.9994 cm^3
• 极化性: 43.292686 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.41
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7