1-(2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}-2-oxoethyl)pyridin-1-ium chloride

• ChemBase编号: 95306
• 分子式: C18H18ClF3N4O3
• 平均质量: 430.8087296
• 单一同位素质量: 430.1019528
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C[n+]1ccccc1)[O-].[Cl-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C18H18F3N4O3.ClH/c19-18(20,21)14-4-5-15(16(12-14)25(27)28)23-8-10-24(11-9-23)17(26)13-22-6-2-1-3-7-22;/h1-7,12H,8-11,13H2;1H/q+1;/p-1
• InChIKey: FSBRTEGLYLFVEJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}-2-oxoethyl)pyridin-1-ium chloride
• IUPAC传统名: 1-(2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}-2-oxoethyl)pyridin-1-ium chloride
• 别名: 1-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}-2-pyridinium-1-ylethan-1-one chloride

登记号

• MDL号: MFCD00204831
• PubChem SID: 162081956
• PubChem CID: 2779542

理论计算性质

• Acid pKa: 19.469566
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.51333
• LogD (pH = 7.4): -1.5133297
• Log P: -1.5133297
• 摩尔折射率: 97.6037 cm^3
• 极化性: 35.014374 Å^3
• 极化表面积: 73.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true