[1-(2-methylpyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 781201
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1c(N2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)ccnc1C
• Canonical SMILES: OCC1(CCN(CC1)c1ccnc(n1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-14-23-9-6-17(24-14)25-10-7-18(13-26,8-11-25)12-15-4-2-3-5-16(15)19(20,21)22/h2-6,9,26H,7-8,10-13H2,1H3
• InChIKey: LFPNAHFHTCCYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methylpyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-methylpyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(2-methylpyrimidin-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): 3.1846354
• LogD (pH = 7.4): 4.0083585
• Log P: 4.0430007
• 摩尔折射率: 95.6989 cm^3
• 极化性: 34.780575 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: 2.89
• LOG S: -4.33
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5