2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 654665
• 分子式: C12H13F3N2O3
• 平均质量: 290.2384296
• 单一同位素质量: 290.08782695
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c1-7-4-9(18)8(5-16-7)11(19)17-2-3-20-10(6-17)12(13,14)15/h4-5,10H,2-3,6H2,1H3,(H,16,18)
• InChIKey: FBYOAAOUILVJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.122751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4998394
• LogD (pH = 7.4): 0.49983197
• Log P: 0.4998398
• 摩尔折射率: 65.3202 cm^3
• 极化性: 23.566078 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: -0.73
• LOG S: -2.0
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2