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

• ChemBase编号: 514382
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c1-19-13(22)8-12-14(23)20-6-7-21(12)9-10-4-2-3-5-11(10)15(16,17)18/h2-5,12H,6-9H2,1H3,(H,19,22)(H,20,23)
• InChIKey: AUSANXWAVVVPBF-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)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.507559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5055463
• LogD (pH = 7.4): 0.85248655
• Log P: 0.8593687
• 摩尔折射率: 78.6571 cm^3
• 极化性: 29.440275 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.82
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5