N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 758958
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1ccncc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F)CCc1ccncc1
• InChI: InChI=1S/C20H20F3N3O2/c21-20(22,23)17-4-2-1-3-15(17)12-26-13-16(11-19(26)28)25-18(27)6-5-14-7-9-24-10-8-14/h1-4,7-10,16H,5-6,11-13H2,(H,25,27)
• InChIKey: JLVXVJLWWDBDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-3-(pyridin-4-yl)propanamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.828907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9840274
• LogD (pH = 7.4): 2.098852
• Log P: 2.100593
• 摩尔折射率: 97.2157 cm^3
• 极化性: 36.52274 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6