N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 754300
• 分子式: C20H22F3N5O2
• 平均质量: 421.4161896
• 单一同位素质量: 421.17255963
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C20H22F3N5O2/c1-27(12-15-6-7-24-13-26-15)18(29)10-17-19(30)25-8-9-28(17)11-14-4-2-3-5-16(14)20(21,22)23/h2-7,13,17H,8-12H2,1H3,(H,25,30)
• InChIKey: IIDXIZIHILCUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.37227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6191143
• LogD (pH = 7.4): 0.9587956
• Log P: 0.9654794
• 摩尔折射率: 104.3085 cm^3
• 极化性: 39.042133 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.72
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6