{4-[6-(benzyloxy)pyridin-3-yl]-3-(hydroxymethyl)phenyl}methanol

• ChemBase编号: 492978
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: c1(c(cc(cc1)CO)CO)c1cnc(OCc2ccccc2)cc1
• Canonical SMILES: OCc1ccc(c(c1)CO)c1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C20H19NO3/c22-12-16-6-8-19(18(10-16)13-23)17-7-9-20(21-11-17)24-14-15-4-2-1-3-5-15/h1-11,22-23H,12-14H2
• InChIKey: KUHCYLSUVHVJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[6-(benzyloxy)pyridin-3-yl]-3-(hydroxymethyl)phenyl}methanol
• IUPAC传统名: {4-[6-(benzyloxy)pyridin-3-yl]-3-(hydroxymethyl)phenyl}methanol
• 别名: {4-[6-(benzyloxy)pyridin-3-yl]-1,3-phenylene}dimethanol

理论计算性质

JChem

• Acid pKa: 14.715958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0290515
• LogD (pH = 7.4): 3.0293548
• Log P: 3.0293586
• 摩尔折射率: 94.0584 cm^3
• 极化性: 37.429523 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.65
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 6