1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 628230
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C17H18F3N5O/c1-12-9-14(17(18,19)20)23-16(22-12)25-7-5-24(6-8-25)15(26)10-13-3-2-4-21-11-13/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: HTJLKWMZMAZANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 4-methyl-2-[4-(3-pyridinylacetyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8388386
• LogD (pH = 7.4): 1.9211379
• Log P: 1.9223156
• 摩尔折射率: 90.1764 cm^3
• 极化性: 32.836906 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 2.02
• LOG S: -2.29
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4