1-[(2,3-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid

• ChemBase编号: 12694
• 分子式: C15H21F3N2O4
• 平均质量: 350.3334496
• 单一同位素质量: 350.14534182
• SMILES: c1c(CN2CCNCC2)c(c(cc1)OC)OC.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COc1c(cccc1OC)CN1CCNCC1
• InChI: InChI=1S/C13H20N2O2.C2HF3O2/c1-16-12-5-3-4-11(13(12)17-2)10-15-8-6-14-7-9-15;3-2(4,5)1(6)7/h3-5,14H,6-10H2,1-2H3;(H,6,7)
• InChIKey: PFRGPSCPKSWUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• 别名: 1-(2,3-Dimethoxy-benzyl)-piperazine trifluoroacetate

登记号

• MDL号: MFCD06800586
• PubChem SID: 160976001
• PubChem CID: 45074808

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0663517
• LogD (pH = 7.4): -0.7490092
• Log P: 1.0633717
• 摩尔折射率: 68.2825 cm^3
• 极化性: 26.89335 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