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

• ChemBase编号: 676052
• 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)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c15-14(16,17)10-3-1-2-9(6-10)8-20-5-4-19-13(22)11(20)7-12(18)21/h1-3,6,11H,4-5,7-8H2,(H2,18,21)(H,19,22)
• InChIKey: ORPZATXRSAXBDG-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)acetamide
• IUPAC传统名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: 2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.426978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39937475
• LogD (pH = 7.4): 0.63171667
• Log P: 0.6356926
• 摩尔折射率: 73.7604 cm^3
• 极化性: 27.630642 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

Provided by Chembridge

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