{2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol

• ChemBase编号: 792922
• 分子式: C14H13F3N2O
• 平均质量: 282.2610296
• 单一同位素质量: 282.09799771
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O/c15-14(16,17)7-5-11-6-8-18-13(19-11)12-4-2-1-3-10(12)9-20/h1-4,6,8,20H,5,7,9H2
• InChIKey: KVSHDAGDHWMPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol
• IUPAC传统名: {2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol
• 别名: {2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.032134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.003183
• LogD (pH = 7.4): 3.0033305
• Log P: 3.0033324
• 摩尔折射率: 79.552 cm^3
• 极化性: 25.930658 Å^3
• 极化表面积: 46.01 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.1
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 4