3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 384647
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C16H16F3N3O2/c1-11-4-2-6-14(24)22(11)9-7-13(23)21-15(16(17,18)19)12-5-3-8-20-10-12/h2-6,8,10,15H,7,9H2,1H3,(H,21,23)
• InChIKey: QBUJGSYNFLTYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.275075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0348665
• LogD (pH = 7.4): 1.090057
• Log P: 1.0960041
• 摩尔折射率: 83.84 cm^3
• 极化性: 30.227276 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.24
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6