3-[4-(pyridin-3-yl)piperazine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 336050
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H15F3N4O2/c17-16(18,19)13-4-3-12(14(24)21-13)15(25)23-8-6-22(7-9-23)11-2-1-5-20-10-11/h1-5,10H,6-9H2,(H,21,24)
• InChIKey: OFSHMZMUTNSTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-3-yl)piperazine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[4-(pyridin-3-yl)piperazine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.6427145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4909182
• LogD (pH = 7.4): 2.7705672
• Log P: 2.7787242
• 摩尔折射率: 85.0607 cm^3
• 极化性: 30.59354 Å^3
• 极化表面积: 69.56 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: 1.04
• LOG S: -2.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3