5-fluoro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-ol

• ChemBase编号: 557376
• 分子式: C10H11F4N3O
• 平均质量: 265.2074528
• 单一同位素质量: 265.08382487
• SMILES: n1c(N2CCC(C(F)(F)F)CC2)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C10H11F4N3O/c11-7-5-15-9(16-8(7)18)17-3-1-6(2-4-17)10(12,13)14/h5-6H,1-4H2,(H,15,16,18)
• InChIKey: ZOXSVJXBPKITLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-ol
• IUPAC传统名: 5-fluoro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-ol
• 别名: 5-fluoro-2-[4-(trifluoromethyl)-1-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.319111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6848335
• LogD (pH = 7.4): 2.6847875
• Log P: 2.684839
• 摩尔折射率: 57.1562 cm^3
• 极化性: 20.000181 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.12
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2