{2-[6-(benzyloxy)pyridin-3-yl]pyridin-4-yl}methanol

• ChemBase编号: 519545
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(c2cnc(OCc3ccccc3)cc2)nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)c1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C18H16N2O2/c21-12-15-8-9-19-17(10-15)16-6-7-18(20-11-16)22-13-14-4-2-1-3-5-14/h1-11,21H,12-13H2
• InChIKey: PHEPYMOXKFCIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[6-(benzyloxy)pyridin-3-yl]pyridin-4-yl}methanol
• IUPAC传统名: {2-[6-(benzyloxy)pyridin-3-yl]pyridin-4-yl}methanol
• 别名: [6'-(benzyloxy)-2,3'-bipyridin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.77277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9502532
• LogD (pH = 7.4): 2.9646988
• Log P: 2.9648862
• 摩尔折射率: 84.7136 cm^3
• 极化性: 34.083683 Å^3
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.31
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 5