[1-(2,5-dimethylpyrimidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 335578
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(nc(ncc1C)C)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)ncc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-14-12-24-15(2)25-18(14)26-8-6-19(13-27,7-9-26)11-16-4-3-5-17(10-16)20(21,22)23/h3-5,10,12,27H,6-9,11,13H2,1-2H3
• InChIKey: RVQDCBYAVGBFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylpyrimidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylpyrimidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(2,5-dimethylpyrimidin-4-yl)-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.845297
• LogD (pH = 7.4): 4.520741
• Log P: 4.5428076
• 摩尔折射率: 100.7401 cm^3
• 极化性: 36.531746 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: 3.35
• LOG S: -4.83
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5