1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 574933
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: c1(c(=O)n(CC2N(CCC2)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCN1CCCC1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c1-2-17-7-3-5-10(17)9-18-8-4-6-11(12(18)19)13(14,15)16/h4,6,8,10H,2-3,5,7,9H2,1H3
• InChIKey: VTUBGWRRQSWJPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2267716
• LogD (pH = 7.4): 0.45864752
• Log P: 1.8415326
• 摩尔折射率: 68.2105 cm^3
• 极化性: 24.755438 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.93
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4