{2-fluoro-5-[6-(piperazin-1-yl)pyridin-2-yl]phenyl}methanol

• ChemBase编号: 853599
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: n1c(N2CCNCC2)cccc1c1cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)c1cccc(n1)N1CCNCC1
• InChI: InChI=1S/C16H18FN3O/c17-14-5-4-12(10-13(14)11-21)15-2-1-3-16(19-15)20-8-6-18-7-9-20/h1-5,10,18,21H,6-9,11H2
• InChIKey: BNNZFUYBEXFEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[6-(piperazin-1-yl)pyridin-2-yl]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[6-(piperazin-1-yl)pyridin-2-yl]phenyl}methanol
• 别名: [2-fluoro-5-(6-piperazin-1-ylpyridin-2-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.429355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.648725
• LogD (pH = 7.4): 0.93056893
• Log P: 2.3305743
• 摩尔折射率: 81.1951 cm^3
• 极化性: 31.781267 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 0.85
• LOG S: -1.01
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3