[2-fluoro-5-(5-methoxypyridin-3-yl)phenyl]methanol

• ChemBase编号: 731575
• 分子式: C13H12FNO2
• 平均质量: 233.2382832
• 单一同位素质量: 233.08520685
• SMILES: c1(cc(c2cc(cnc2)OC)ccc1F)CO
• Canonical SMILES: COc1cncc(c1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C13H12FNO2/c1-17-12-5-10(6-15-7-12)9-2-3-13(14)11(4-9)8-16/h2-7,16H,8H2,1H3
• InChIKey: GCYAJDOBFNYUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-fluoro-5-(5-methoxypyridin-3-yl)phenyl]methanol
• IUPAC传统名: [2-fluoro-5-(5-methoxypyridin-3-yl)phenyl]methanol
• 别名: [2-fluoro-5-(5-methoxypyridin-3-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.469808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5891948
• LogD (pH = 7.4): 1.620068
• Log P: 1.6204797
• 摩尔折射率: 62.5328 cm^3
• 极化性: 24.995684 Å^3
• 极化表面积: 42.35 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.67
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 3