2,2-diphenyl-1-(piperazin-1-yl)ethan-1-one; trifluoroacetic acid

• ChemBase编号: 11595
• 分子式: C20H21F3N2O3
• 平均质量: 394.3875496
• 单一同位素质量: 394.1504272
• SMILES: C(=O)(N1CCNCC1)C(c1ccccc1)c1ccccc1.OC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(C(c1ccccc1)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C18H20N2O.C2HF3O2/c21-18(20-13-11-19-12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;3-2(4,5)1(6)7/h1-10,17,19H,11-14H2;(H,6,7)
• InChIKey: XTLPASSNHDZTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-(piperazin-1-yl)ethan-1-one; trifluoroacetic acid
• IUPAC传统名: 2,2-diphenyl-1-(piperazin-1-yl)ethanone; trifluoroacetic acid
• 别名: 2,2-Diphenyl-1-piperazin-1-yl-ethanone trifluoroacetate

登记号

• MDL号: MFCD06800643
• PubChem SID: 160974902
• PubChem CID: 45074775

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11741197
• LogD (pH = 7.4): 1.831458
• Log P: 2.3922656
• 摩尔折射率: 84.4061 cm^3
• 极化性: 33.002247 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false