1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 458386
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1c(N2CCC(CC2)(c2cnccc2)O)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C16H20FN5O/c1-21(2)14-13(17)11-19-15(20-14)22-8-5-16(23,6-9-22)12-4-3-7-18-10-12/h3-4,7,10-11,23H,5-6,8-9H2,1-2H3
• InChIKey: XKVDQJBQCGUYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2394826
• LogD (pH = 7.4): 1.427617
• Log P: 1.4303976
• 摩尔折射率: 88.125 cm^3
• 极化性: 31.99252 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.93
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3