1-{8-hydroxybicyclo[3.2.1]octan-2-yl}-1-methylpiperidin-1-ium iodide

• ChemBase编号: 199080
• 分子式: C14H26INO
• 平均质量: 351.26681
• 单一同位素质量: 351.10591246
• SMILES: C12C([N+]3(C)CCCCC3)CCC(C1O)CC2.[I-]
• Canonical SMILES: OC1C2CCC(C1CC2)[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C14H26NO.HI/c1-15(9-3-2-4-10-15)13-8-6-11-5-7-12(13)14(11)16;/h11-14,16H,2-10H2,1H3;1H/q+1;/p-1
• InChIKey: QYEYIJPVHQTVOV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-{8-hydroxybicyclo[3.2.1]octan-2-yl}-1-methylpiperidin-1-ium iodide
• IUPAC传统名: 1-{8-hydroxybicyclo[3.2.1]octan-2-yl}-1-methylpiperidin-1-ium iodide

登记号

• PubChem SID: 164254990
• PubChem CID: 2832762

理论计算性质

• Acid pKa: 14.500393
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.4014726
• LogD (pH = 7.4): -2.4014719
• Log P: -2.4014726
• 摩尔折射率: 77.7696 cm^3
• 极化性: 26.413214 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

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds