1-[2-(3-fluoropyridin-4-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 663256
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: n1c(c2c(F)cncc2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1ccncc1F
• InChI: InChI=1S/C14H15FN4O/c15-12-8-16-5-3-11(12)14-17-6-4-13(18-14)19-7-1-2-10(20)9-19/h3-6,8,10,20H,1-2,7,9H2
• InChIKey: HWKMCOUOGOYWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluoropyridin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-(3-fluoropyridin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-[2-(3-fluoropyridin-4-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8533822
• LogD (pH = 7.4): 1.883486
• Log P: 1.8838841
• 摩尔折射率: 84.4385 cm^3
• 极化性: 27.838575 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.94
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2