ethyl 3-[(4-fluorophenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidine-3-carboxylate

• ChemBase编号: 509995
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: C1(CN(C(=O)CCCN2C(=O)CCC2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCN1CCCC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H31FN2O4/c1-2-30-22(29)23(16-18-8-10-19(24)11-9-18)12-5-15-26(17-23)21(28)7-4-14-25-13-3-6-20(25)27/h8-11H,2-7,12-17H2,1H3
• InChIKey: TWQRUYWEZYYVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2969422
• LogD (pH = 7.4): 2.2969425
• Log P: 2.2969425
• 摩尔折射率: 111.4682 cm^3
• 极化性: 43.065235 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: 3.17
• LOG S: -2.32
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7