[1-(5,6-dimethylpyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 739090
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(c(c(ncn1)C)C)N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc(c1C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-14-15(2)24-13-25-18(14)26-9-7-19(12-27,8-10-26)11-16-5-3-4-6-17(16)20(21,22)23/h3-6,13,27H,7-12H2,1-2H3
• InChIKey: URRAZRDKEREDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5,6-dimethylpyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(5,6-dimethylpyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(5,6-dimethylpyrimidin-4-yl)-4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5344605
• LogD (pH = 7.4): 3.9989274
• Log P: 4.0099106
• 摩尔折射率: 100.7072 cm^3
• 极化性: 36.53144 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.97
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5