2-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-3-ol

• ChemBase编号: 187700
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: n1c(c(ccc1C)O)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCc1nc(C)ccc1O
• InChI: InChI=1S/C14H15NO2/c1-10-2-9-14(17)13(15-10)8-5-11-3-6-12(16)7-4-11/h2-4,6-7,9,16-17H,5,8H2,1H3
• InChIKey: OQSFPJGKCRSQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-3-ol
• IUPAC传统名: 2-[2-(4-hydroxyphenyl)ethyl]-6-methylpyridin-3-ol

登记号

• PubChem SID: 164243610
• PubChem CID: 744766

理论计算性质

• Acid pKa: 9.832658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7348392
• LogD (pH = 7.4): 2.6418033
• Log P: 2.6900916
• 摩尔折射率: 66.3688 cm^3
• 极化性: 25.525873 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds