N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 569962
• 分子式: C16H14F4N2O
• 平均质量: 326.2887728
• 单一同位素质量: 326.10422596
• SMILES: C(c1cc(cc(c1)CNC(=O)CCc1ccncc1)F)(F)(F)F
• Canonical SMILES: O=C(CCc1ccncc1)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F4N2O/c17-14-8-12(7-13(9-14)16(18,19)20)10-22-15(23)2-1-11-3-5-21-6-4-11/h3-9H,1-2,10H2,(H,22,23)
• InChIKey: AWAPLEUZQMKKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyridin-4-yl)propanamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.01028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8830817
• LogD (pH = 7.4): 2.9979055
• Log P: 2.9996474
• 摩尔折射率: 77.3313 cm^3
• 极化性: 28.435808 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 1.84
• LOG S: -1.85
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6