1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(1H-pyrrol-1-ylmethyl)pyridin-1-ium bromide

• ChemBase编号: 95541
• 分子式: C18H16BrFN2O
• 平均质量: 375.2348432
• 单一同位素质量: 374.04300336
• SMILES: [n+]1(cc(ccc1)Cn1cccc1)CC(=O)c1ccc(cc1)F.[Br-]
• Canonical SMILES: Fc1ccc(cc1)C(=O)C[n+]1cccc(c1)Cn1cccc1.[Br-]
• InChI: InChI=1S/C18H16FN2O.BrH/c19-17-7-5-16(6-8-17)18(22)14-21-11-3-4-15(13-21)12-20-9-1-2-10-20;/h1-11,13H,12,14H2;1H/q+1;/p-1
• InChIKey: UGAUOTYMFUAWML-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(1H-pyrrol-1-ylmethyl)pyridin-1-ium bromide
• IUPAC传统名: 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(pyrrol-1-ylmethyl)pyridin-1-ium bromide
• 别名: 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(1H-pyrrol-1-ylmethyl)pyridinium bromide

登记号

• MDL号: MFCD01566080
• PubChem SID: 162082190
• PubChem CID: 2779956

理论计算性质

• Acid pKa: 15.0817
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.78483737
• LogD (pH = 7.4): -0.78483737
• Log P: -0.78483737
• 摩尔折射率: 84.4427 cm^3
• 极化性: 31.700253 Å^3
• 极化表面积: 25.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true