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

• ChemBase编号: 707556
• 分子式: C19H20F3N5O2
• 平均质量: 407.3896096
• 单一同位素质量: 407.15690957
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1ccncn1
• InChI: InChI=1S/C19H20F3N5O2/c20-19(21,22)14-3-1-2-13(8-14)11-27-7-6-24-18(29)16(27)9-17(28)25-10-15-4-5-23-12-26-15/h1-5,8,12,16H,6-7,9-11H2,(H,24,29)(H,25,28)
• InChIKey: CUWWXPUYGQUNIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.281531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5128748
• LogD (pH = 7.4): 0.7379802
• Log P: 0.7418033
• 摩尔折射率: 99.4118 cm^3
• 极化性: 37.224236 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.25
• LOG S: -2.17
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6