4-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium bromide

• ChemBase编号: 313106
• 分子式: C21H26BrNO3
• 平均质量: 420.34004
• 单一同位素质量: 419.1096057
• SMILES: c1cc(ccc1)C(C(=O)OC1CC[N+](CC1)(C)C)(c1ccccc1)O.[Br-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC[N+](CC1)(C)C.[Br-]
• InChI: InChI=1S/C21H26NO3.BrH/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19,24H,13-16H2,1-2H3;1H/q+1;/p-1
• InChIKey: NHTZWXHFTDRAEO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium bromide
• IUPAC传统名: 4-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium bromide
• 别名: mepenzolate bromide

登记号

• CAS号: 76-90-4

理论计算性质

• Acid pKa: 11.04938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4320661
• LogD (pH = 7.4): -1.4302447
• Log P: -1.4320893
• 摩尔折射率: 109.6159 cm^3
• 极化性: 38.60378 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: bromide