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

• ChemBase编号: 763003
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c1(N2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)cc(ncn1)OC
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc(c1)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-27-17-10-16(23-13-24-17)25-8-6-18(12-26,7-9-25)11-14-4-2-3-5-15(14)19(20,21)22/h2-5,10,13,26H,6-9,11-12H2,1H3
• InChIKey: BURNSFBQKKMWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-methoxypyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(6-methoxypyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(6-methoxypyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7314935
• LogD (pH = 7.4): 3.8009424
• Log P: 3.8019054
• 摩尔折射率: 97.8512 cm^3
• 极化性: 35.589325 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.89
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6