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

• ChemBase编号: 539148
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H20F3N5O/c1-13-11-15(18(19,20)21)24-17(23-13)26-9-7-25(8-10-26)16(27)5-4-14-3-2-6-22-12-14/h2-3,6,11-12H,4-5,7-10H2,1H3
• InChIKey: QIGYZZFENVXIQH-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}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 4-methyl-2-{4-[3-(3-pyridinyl)propanoyl]-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): 2.2725296
• LogD (pH = 7.4): 2.3655312
• Log P: 2.3668842
• 摩尔折射率: 94.7774 cm^3
• 极化性: 34.652775 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.83
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5