(4S)-4-hydroxy-1,1,3-trimethylpiperidin-1-ium iodide

• ChemBase编号: 81876
• 分子式: C8H18INO
• 平均质量: 271.13909
• 单一同位素质量: 271.0433122
• SMILES: [N+]1(CC(C)[C@H](CC1)O)(C)C.[I-]
• Canonical SMILES: O[C@H]1CC[N+](CC1C)(C)C.[I-]
• InChI: InChI=1S/C8H18NO.HI/c1-7-6-9(2,3)5-4-8(7)10;/h7-8,10H,4-6H2,1-3H3;1H/q+1;/p-1/t7?,8-;/m0./s1
• InChIKey: XLLKTFWSKNDYQJ-MTICXXPYSA-M

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-1,1,3-trimethylpiperidin-1-ium iodide
• IUPAC传统名: (4S)-4-hydroxy-1,1,3-trimethylpiperidin-1-ium iodide
• 别名: 4-hydroxy-1,1,3-trimethylhexahydropyridinium iodide

登记号

• MDL号: MFCD00219370
• PubChem SID: 162068995
• PubChem CID: 44118927

理论计算性质

• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 14.582092
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -4.174784
• LogD (pH = 7.4): -4.174783
• Log P: -4.174784
• 摩尔折射率: 54.0424 cm^3
• 极化性: 16.81729 Å^3
• 极化表面积: 20.23 Å^2