ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 671381
• 分子式: C22H27F3N2O4
• 平均质量: 440.4559896
• 单一同位素质量: 440.19229201
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCCC1=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O4/c1-2-31-20(30)21(14-16-6-3-4-7-17(16)22(23,24)25)9-12-26(13-10-21)19(29)15-27-11-5-8-18(27)28/h3-4,6-7H,2,5,8-15H2,1H3
• InChIKey: VJGFCEVYRSXFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(2-oxo-1-pyrrolidinyl)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.47864
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3505077
• LogD (pH = 7.4): 2.3505077
• Log P: 2.3505077
• 摩尔折射率: 107.9251 cm^3
• 极化性: 40.84093 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: 2.79
• LOG S: -2.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5