1-(2,6-dimethoxybenzoyl)piperazine; trifluoroacetic acid

• ChemBase编号: 11322
• 分子式: C15H19F3N2O5
• 平均质量: 364.3169696
• 单一同位素质量: 364.12460638
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCNCC1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COc1cccc(c1C(=O)N1CCNCC1)OC
• InChI: InChI=1S/C13H18N2O3.C2HF3O2/c1-17-10-4-3-5-11(18-2)12(10)13(16)15-8-6-14-7-9-15;3-2(4,5)1(6)7/h3-5,14H,6-9H2,1-2H3;(H,6,7)
• InChIKey: ALIQIGVSALQHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxybenzoyl)piperazine; trifluoroacetic acid
• IUPAC传统名: 1-(2,6-dimethoxybenzoyl)piperazine; trifluoroacetic acid
• 别名: (2,6-Dimethoxy-phenyl)-piperazin-1-yl-methanone trifluoroacetate

登记号

• MDL号: MFCD06800599
• PubChem SID: 160974629
• PubChem CID: 45074755

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8540422
• LogD (pH = 7.4): -0.1401523
• Log P: 0.41996735
• 摩尔折射率: 68.6116 cm^3
• 极化性: 26.37697 Å^3
• 极化表面积: 50.8 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