6-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-ol

• ChemBase编号: 358378
• 分子式: C12H10F6N2O3
• 平均质量: 344.2098192
• 单一同位素质量: 344.05956151
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: Oc1nc(ccc1C(=O)N1CCOC(C1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H10F6N2O3/c13-11(14,15)7-2-1-6(9(21)19-7)10(22)20-3-4-23-8(5-20)12(16,17)18/h1-2,8H,3-5H2,(H,19,21)
• InChIKey: QRSNUWVDSCJHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-ol
• IUPAC传统名: 6-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-ol
• 别名: 6-(trifluoromethyl)-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 9.64056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0544887
• LogD (pH = 7.4): 3.052068
• Log P: 3.0545197
• 摩尔折射率: 64.8638 cm^3
• 极化性: 23.344013 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.96
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3