3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase编号: 618553
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: n1c(nc(cc1N1CCC(CC1)(F)F)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H18F2N4O/c1-11-9-14(22-7-5-16(17,18)6-8-22)21-15(19-11)20-12-3-2-4-13(23)10-12/h2-4,9-10,23H,5-8H2,1H3,(H,19,20,21)
• InChIKey: DYJDWUSSYHSNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol
• 别名: 3-{[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]amino}phenol

理论计算性质

JChem

• Acid pKa: 9.630742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6825547
• LogD (pH = 7.4): 3.7008202
• Log P: 3.7684774
• 摩尔折射率: 84.0716 cm^3
• 极化性: 30.735254 Å^3
• 极化表面积: 61.28 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: 1.93
• LOG S: -4.21
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3