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

• ChemBase编号: 746242
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(nc1O)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C17H23F3N2O3/c1-10(2)9-13(23)11-5-7-22(8-6-11)16(25)12-3-4-14(17(18,19)20)21-15(12)24/h3-4,10-11,13,23H,5-9H2,1-2H3,(H,21,24)
• InChIKey: QYWTVTMJRATRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.6447315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7074716
• LogD (pH = 7.4): 3.7050738
• Log P: 3.7075024
• 摩尔折射率: 87.3037 cm^3
• 极化性: 32.39459 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.95
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5