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

• ChemBase编号: 512937
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(N2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)nccc1OC
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-27-16-6-9-23-17(24-16)25-10-7-18(13-26,8-11-25)12-14-4-2-3-5-15(14)19(20,21)22/h2-6,9,26H,7-8,10-13H2,1H3
• InChIKey: SJYUDICOERTYMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.76
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.43

JChem

• 摩尔折射率: 97.4837 cm^3
• 极化性: 35.59334 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.094894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8361375
• LogD (pH = 7.4): 3.8855631
• Log P: 3.8862338