1-[(3,4-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid

• ChemBase编号: 11142
• 分子式: C15H21F3N2O4
• 平均质量: 350.3334496
• 单一同位素质量: 350.14534182
• SMILES: c1c(CN2CCNCC2)cc(c(c1)OC)OC.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COc1cc(ccc1OC)CN1CCNCC1
• InChI: InChI=1S/C13H20N2O2.C2HF3O2/c1-16-12-4-3-11(9-13(12)17-2)10-15-7-5-14-6-8-15;3-2(4,5)1(6)7/h3-4,9,14H,5-8,10H2,1-2H3;(H,6,7)
• InChIKey: WRBDXNUKVFNZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• 别名: 1-(3,4-Dimethoxy-benzyl)-piperazine trifluoroacetate

登记号

• MDL号: MFCD02052086
• PubChem SID: 160974449
• PubChem CID: 2874195

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0731368
• LogD (pH = 7.4): -0.75341773
• Log P: 1.0633717
• 摩尔折射率: 68.2825 cm^3
• 极化性: 26.893108 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5
• 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