1-[2-(4-fluorophenyl)-2-oxoethyl]-4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium bromide

• ChemBase编号: 95262
• 分子式: C23H20BrFN2O
• 平均质量: 439.3201032
• 单一同位素质量: 438.07430349
• SMILES: [n+]1(ccc(cc1)CCc1c[nH]c2c1cccc2)CC(=O)c1ccc(cc1)F.[Br-]
• Canonical SMILES: Fc1ccc(cc1)C(=O)C[n+]1ccc(cc1)CCc1c[nH]c2c1cccc2.[Br-]
• InChI: InChI=1S/C23H20FN2O.BrH/c24-20-9-7-18(8-10-20)23(27)16-26-13-11-17(12-14-26)5-6-19-15-25-22-4-2-1-3-21(19)22;/h1-4,7-15,25H,5-6,16H2;1H/q+1;/p-1
• InChIKey: ZUIRKBLGSLTWFA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium bromide
• IUPAC传统名: 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium bromide
• 别名: 1-(4-fluorophenyl)-2-{4-[2-(1H-indol-3-yl)ethyl]pyridinium-1-yl}ethan-1-one bromide

登记号

• MDL号: MFCD00204839
• PubChem SID: 162081912
• PubChem CID: 2779455

理论计算性质

• Acid pKa: 15.182022
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.822254
• LogD (pH = 7.4): 0.822254
• Log P: 0.822254
• 摩尔折射率: 105.5993 cm^3
• 极化性: 40.979774 Å^3
• 极化表面积: 36.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true