1-{6-[4-(hydroxymethyl)phenyl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 472696
• 分子式: C14H13NO2
• 平均质量: 227.25852
• 单一同位素质量: 227.09462866
• SMILES: n1c(c2ccc(cc2)CO)ccc(C(=O)C)c1
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C14H13NO2/c1-10(17)13-6-7-14(15-8-13)12-4-2-11(9-16)3-5-12/h2-8,16H,9H2,1H3
• InChIKey: ZQXJXOVWNKMLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(hydroxymethyl)phenyl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[4-(hydroxymethyl)phenyl]pyridin-3-yl}ethanone
• 别名: 1-{6-[4-(hydroxymethyl)phenyl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.8675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5768145
• LogD (pH = 7.4): 1.5789199
• Log P: 1.5789468
• 摩尔折射率: 65.884 cm^3
• 极化性: 26.597958 Å^3
• 极化表面积: 50.19 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: 1.54
• LOG S: -2.17
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3