1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine] trihydrochloride

• ChemBase编号: 119734
• 分子式: C10H19Cl3N4
• 平均质量: 301.64366
• 单一同位素质量: 300.06752967
• SMILES: c12nc[nH]c2CCNC21CCNCC2.Cl.Cl.Cl
• Canonical SMILES: N1CCC2(CC1)NCCc1c2nc[nH]1.Cl.Cl.Cl
• InChI: InChI=1S/C10H16N4.3ClH/c1-4-14-10(2-5-11-6-3-10)9-8(1)12-7-13-9;;;/h7,11,14H,1-6H2,(H,12,13);3*1H
• InChIKey: RVNIMPJCXPEQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine] trihydrochloride
• IUPAC传统名: 1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine] trihydrochloride
• 别名: 1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine] trihydrochloride

登记号

• PubChem SID: 162107885
• PubChem CID: 16415058

理论计算性质

• Acid pKa: 12.96052
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.1733756
• LogD (pH = 7.4): -3.3383431
• Log P: -0.90231
• 摩尔折射率: 55.2323 cm^3
• 极化性: 21.544865 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 3 HCl
• 分类: Derivatives & analogs of Natural Compounds