N-cyclohexyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide

• ChemBase编号: 521346
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)C(C(=O)NC1CCCCC1)C
• Canonical SMILES: O=C(C(n1c(C)cc(cc1=O)C(F)(F)F)C)NC1CCCCC1
• InChI: InChI=1S/C16H21F3N2O2/c1-10-8-12(16(17,18)19)9-14(22)21(10)11(2)15(23)20-13-6-4-3-5-7-13/h8-9,11,13H,3-7H2,1-2H3,(H,20,23)
• InChIKey: DWTYEBYDNSBRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-2-[2-methyl-6-oxo-4-(trifluoromethyl)pyridin-1-yl]propanamide
• 别名: N-cyclohexyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.893579
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3131506
• LogD (pH = 7.4): 2.3131504
• Log P: 2.3131506
• 摩尔折射率: 82.2872 cm^3
• 极化性: 30.001802 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.05
• LOG S: -4.21
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4