1-amino-3-chloro-2-(piperazin-1-yl)-5-(trifluoromethyl)pyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase编号: 95430
• 分子式: C17H20ClF3N4O3S
• 平均质量: 452.8789096
• 单一同位素质量: 452.08967386
• SMILES: [n+]1(cc(cc(c1N1CCNCC1)Cl)C(F)(F)F)N.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: N[n+]1cc(cc(c1N1CCNCC1)Cl)C(F)(F)F.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C10H13ClF3N4.C7H8O3S/c11-8-5-7(10(12,13)14)6-18(15)9(8)17-3-1-16-2-4-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,16H,1-4,15H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: GWTHWPDBSLCQQL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-amino-3-chloro-2-(piperazin-1-yl)-5-(trifluoromethyl)pyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC传统名: 1-amino-3-chloro-2-(piperazin-1-yl)-5-(trifluoromethyl)pyridin-1-ium tosylate
• 别名: 1-amino-3-chloro-2-piperazino-5-(trifluoromethyl)pyridinium 4-methylbenzene-1-sulphonate

登记号

• MDL号: MFCD00100417
• PubChem SID: 162082079
• PubChem CID: 2779756

理论计算性质

• Acid pKa: 17.05698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.030074
• LogD (pH = 7.4): -2.378089
• Log P: -1.182907
• 摩尔折射率: 66.2704 cm^3
• 极化性: 23.329304 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true