2,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 453256
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C13H15F3N2O3/c1-7-5-9(19)11(8(2)17-7)12(20)18-3-4-21-10(6-18)13(14,15)16/h5,10H,3-4,6H2,1-2H3,(H,17,19)
• InChIKey: FXPAOCUMMPKQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-4-one
• 别名: 2,6-dimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 11.782378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7019118
• LogD (pH = 7.4): 0.70189536
• Log P: 0.7019125
• 摩尔折射率: 71.1393 cm^3
• 极化性: 25.359362 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.61
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2