1-[(2-methoxyphenyl)methyl]piperazine bis(trifluoroacetic acid) hydrate

• ChemBase编号: 310312
• 分子式: C16H22F6N2O6
• 平均质量: 452.3460992
• 单一同位素质量: 452.13820575
• SMILES: C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F.c1(CN2CCNCC2)c(OC)cccc1.O
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1ccccc1CN1CCNCC1.O
• InChI: InChI=1S/C12H18N2O.2C2HF3O2.H2O/c1-15-12-5-3-2-4-11(12)10-14-8-6-13-7-9-14;2*3-2(4,5)1(6)7;/h2-5,13H,6-10H2,1H3;2*(H,6,7);1H2
• InChIKey: DZYGADBKHJHQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]piperazine bis(trifluoroacetic acid) hydrate
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]piperazine bis(trifluoroacetic acid) hydrate
• 别名: 1-(2-methoxybenzyl)piperazine bis(trifluoroacetate) hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9335198
• LogD (pH = 7.4): -0.60777354
• Log P: 1.221043
• 摩尔折射率: 61.8193 cm^3
• 极化性: 24.388721 Å^3
• 极化表面积: 24.5 Å^2