4,4,4-trifluoro-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 400776
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)CCC(F)(F)F)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c1-9-18-11(8-12(21)19-9)10-3-6-20(7-4-10)13(22)2-5-14(15,16)17/h8,10H,2-7H2,1H3,(H,18,19,21)
• InChIKey: GZCKIGYANBGQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
• 别名: 2-methyl-6-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0049992
• LogD (pH = 7.4): 2.0050004
• Log P: 2.005011
• 摩尔折射率: 74.2413 cm^3
• 极化性: 27.40436 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.86
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4