3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 337698
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-11-2-4-13(22-10-11)17(27)6-8-24(9-7-17)16(26)12-3-5-14(18(19,20)21)23-15(12)25/h2-5,10,27H,6-9H2,1H3,(H,23,25)
• InChIKey: LHIGMNUETCXDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-6-(trifluoromethyl)pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 9.644503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.787437
• LogD (pH = 7.4): 2.9018948
• Log P: 2.9060576
• 摩尔折射率: 91.4078 cm^3
• 极化性: 33.666245 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -3.01
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2