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

• ChemBase编号: 489440
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: C1(CN(C(=O)CCN2C(=O)CCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCC1=O)Cc1ccccc1F
• InChI: InChI=1S/C22H29FN2O4/c1-2-29-21(28)22(15-17-7-3-4-8-18(17)23)11-6-13-25(16-22)20(27)10-14-24-12-5-9-19(24)26/h3-4,7-8H,2,5-6,9-16H2,1H3
• InChIKey: WQQRGMGSVBQIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.008281
• LogD (pH = 7.4): 2.0082812
• Log P: 2.0082812
• 摩尔折射率: 106.7132 cm^3
• 极化性: 41.23275 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.17
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6