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

• ChemBase编号: 451259
• 分子式: C20H22F3N5O2
• 平均质量: 421.4161896
• 单一同位素质量: 421.17255963
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccncn1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O2/c1-27(12-16-5-6-24-13-26-16)18(29)10-17-19(30)25-7-8-28(17)11-14-3-2-4-15(9-14)20(21,22)23/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,25,30)
• InChIKey: DRJMPKCUARYYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7006034
• LogD (pH = 7.4): 0.9608646
• Log P: 0.9654794
• 摩尔折射率: 104.3085 cm^3
• 极化性: 39.04212 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: -1.32
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6