2-[4-(hydroxymethyl)phenyl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 779332
• 分子式: C15H14N2O
• 平均质量: 238.28446
• 单一同位素质量: 238.11061308
• SMILES: c1(c(nc(cc1C)C)c1ccc(cc1)CO)C#N
• Canonical SMILES: OCc1ccc(cc1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C15H14N2O/c1-10-7-11(2)17-15(14(10)8-16)13-5-3-12(9-18)4-6-13/h3-7,18H,9H2,1-2H3
• InChIKey: FYGFOMXKMIKQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[4-(hydroxymethyl)phenyl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.929695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5213525
• LogD (pH = 7.4): 2.5221765
• Log P: 2.522187
• 摩尔折射率: 70.8355 cm^3
• 极化性: 28.238337 Å^3
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.31
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 2