1-phenylpiperazin-2-one; trifluoroacetic acid

• ChemBase编号: 310305
• 分子式: C12H13F3N2O3
• 平均质量: 290.2384296
• 单一同位素质量: 290.08782695
• SMILES: N1(C(=O)CNCC1)c1ccccc1.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1CNCCN1c1ccccc1
• InChI: InChI=1S/C10H12N2O.C2HF3O2/c13-10-8-11-6-7-12(10)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,11H,6-8H2;(H,6,7)
• InChIKey: ARSFMZLXWWVUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylpiperazin-2-one; trifluoroacetic acid
• IUPAC传统名: 1-phenylpiperazin-2-one; trifluoroacetic acid
• 别名: 1-phenyl-2-piperazinone trifluoroacetate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8160672
• LogD (pH = 7.4): 0.3320251
• Log P: 0.41194785
• 摩尔折射率: 50.2022 cm^3
• 极化性: 19.68641 Å^3
• 极化表面积: 32.34 Å^2