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

• ChemBase编号: 319412
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: NC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c15-14(16,17)10-4-2-1-3-9(10)8-20-6-5-19-13(22)11(20)7-12(18)21/h1-4,11H,5-8H2,(H2,18,21)(H,19,22)
• InChIKey: SDTAIFIDONMKBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 73.7604 cm^3
• 极化性: 27.63065 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.427011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3180911
• LogD (pH = 7.4): 0.62978095
• Log P: 0.6356926

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.24