ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 585339
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCN1CCCC1=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N2O5/c1-3-30-22(28)23(17-18-6-8-19(29-2)9-7-18)11-15-25(16-12-23)21(27)10-14-24-13-4-5-20(24)26/h6-9H,3-5,10-17H2,1-2H3
• InChIKey: GTZRLHLUDDGXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5520005
• LogD (pH = 7.4): 1.5520006
• Log P: 1.5520006
• 摩尔折射率: 113.114 cm^3
• 极化性: 44.060898 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: 1.77
• LOG S: -1.21
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6