4-(2-hydroxypropan-2-yl)-1,1-dimethylpiperidin-1-ium bromide

• ChemBase编号: 83484
• 分子式: C10H22BrNO
• 平均质量: 252.19178
• 单一同位素质量: 251.08847633
• SMILES: [N+]1(CCC(C(O)(C)C)CC1)(C)C.[Br-]
• Canonical SMILES: C[N+]1(C)CCC(CC1)C(O)(C)C.[Br-]
• InChI: InChI=1S/C10H22NO.BrH/c1-10(2,12)9-5-7-11(3,4)8-6-9;/h9,12H,5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: PGTODZSYQQJGOD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypropan-2-yl)-1,1-dimethylpiperidin-1-ium bromide
• IUPAC传统名: 4-(2-hydroxypropan-2-yl)-1,1-dimethylpiperidin-1-ium bromide
• 别名: 2-(1,1-dimethylhexahydropyridinium-4-yl)propan-2-ol bromide

登记号

• MDL号: MFCD00100901
• PubChem SID: 162070602
• PubChem CID: 2780372

理论计算性质

• Acid pKa: 15.045363
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -3.496355
• LogD (pH = 7.4): -3.4963548
• Log P: -3.496355
• 摩尔折射率: 63.501 cm^3
• 极化性: 20.503126 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true