2-(2-hydroxyphenyl)-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 362541
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)Cc2c(O)cccc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C18H19F3N4O2/c1-12-10-15(18(19,20)21)23-17(22-12)25-8-6-24(7-9-25)16(27)11-13-4-2-3-5-14(13)26/h2-5,10,26H,6-9,11H2,1H3
• InChIKey: JXQYOVLFSDKEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethanone
• 别名: 2-(2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.286106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.833909
• LogD (pH = 7.4): 2.830817
• Log P: 2.8364227
• 摩尔折射率: 94.3142 cm^3
• 极化性: 34.341026 Å^3
• 极化表面积: 69.56 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: 2.77
• LOG S: -3.76
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4