1-(2-methoxybenzoyl)piperazine; trifluoroacetic acid

• ChemBase编号: 11593
• 分子式: C14H17F3N2O4
• 平均质量: 334.2909896
• 单一同位素质量: 334.11404169
• SMILES: c1ccc(c(c1)C(=O)N1CCNCC1)OC.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COc1ccccc1C(=O)N1CCNCC1
• InChI: InChI=1S/C12H16N2O2.C2HF3O2/c1-16-11-5-3-2-4-10(11)12(15)14-8-6-13-7-9-14;3-2(4,5)1(6)7/h2-5,13H,6-9H2,1H3;(H,6,7)
• InChIKey: CTCZGYSJAXMWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)piperazine; trifluoroacetic acid
• IUPAC传统名: 1-(2-methoxybenzoyl)piperazine; trifluoroacetic acid
• 别名: (2-Methoxy-phenyl)-piperazin-1-yl-methanone trifluoroacetate; 1-(2-Methoxybenzoyl)piperazine trifluoroacetate

登记号

• MDL号: MFCD06800954
• PubChem SID: 160974900
• PubChem CID: 45074774

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6963718
• LogD (pH = 7.4): 0.017518232
• Log P: 0.5776386
• 摩尔折射率: 62.1484 cm^3
• 极化性: 23.843956 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 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

产品相关信息

• Empirical Formula (Hill Notation): C14H17F3N2O4

详细说明

Sigma Aldrich - CBR00724

Other Notes
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