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

• ChemBase编号: 780481
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: C(c1c(CN2CCC(c3nc(nc(c3)O)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-12-22-16(10-17(25)23-12)13-6-8-24(9-7-13)11-14-4-2-3-5-15(14)18(19,20)21/h2-5,10,13H,6-9,11H2,1H3,(H,22,23,25)
• InChIKey: NNBGEFBUJWWCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8309311
• LogD (pH = 7.4): 3.5724993
• Log P: 4.1307254
• 摩尔折射率: 90.5452 cm^3
• 极化性: 33.306667 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.91
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4