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

• ChemBase编号: 520414
• 分子式: C26H28F3N3O
• 平均质量: 455.5152296
• 单一同位素质量: 455.21844719
• SMILES: C(c1cc(CC2(CCN(Cc3cnc(nc3)c3c(C)cccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(nc1)c1ccccc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O/c1-19-5-2-3-8-23(19)24-30-15-21(16-31-24)17-32-11-9-25(18-33,10-12-32)14-20-6-4-7-22(13-20)26(27,28)29/h2-8,13,15-16,33H,9-12,14,17-18H2,1H3
• InChIKey: HFBRXSZOTALPJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.789407
• LogD (pH = 7.4): 4.581056
• Log P: 5.489349
• 摩尔折射率: 135.3274 cm^3
• 极化性: 47.153477 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.73
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6