1-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 493803
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CN1CCCC1=O
• InChI: InChI=1S/C20H25F3N2O2/c21-20(22,23)17-6-1-4-15(12-17)8-9-16-5-2-10-24(13-16)19(27)14-25-11-3-7-18(25)26/h1,4,6,12,16H,2-3,5,7-11,13-14H2
• InChIKey: CXOHFBZUEFRFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.476562
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8785882
• LogD (pH = 7.4): 2.8785884
• Log P: 2.8785884
• 摩尔折射率: 96.7391 cm^3
• 极化性: 36.22757 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5