1-(5-fluoropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 732005
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(N2CCC(c3ncc(cc3)C)(CC2)O)ncc(cn1)F
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C15H17FN4O/c1-11-2-3-13(17-8-11)15(21)4-6-20(7-5-15)14-18-9-12(16)10-19-14/h2-3,8-10,21H,4-7H2,1H3
• InChIKey: DOYIQVYFPFOJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-fluoropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(5-fluoropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5085583
• LogD (pH = 7.4): 1.6254343
• Log P: 1.6271679
• 摩尔折射率: 78.0521 cm^3
• 极化性: 28.934404 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: 1.86
• LOG S: -2.89
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2