1'-propyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 60020
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: c12C3(NCCc1nc[nH]2)CCN(CC3)CCC
• Canonical SMILES: CCCN1CCC2(CC1)NCCc1c2[nH]cn1
• InChI: InChI=1S/C13H22N4/c1-2-7-17-8-4-13(5-9-17)12-11(3-6-16-13)14-10-15-12/h10,16H,2-9H2,1H3,(H,14,15)
• InChIKey: ADQXPGUBBIISIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-propyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-propyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-propyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]; 1'-Propyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]-pyridine-4,4'-piperidine]

登记号

• MDL号: MFCD09749785
• PubChem SID: 162025761
• PubChem CID: 16394971

理论计算性质

• Acid pKa: 13.58815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.2960978
• LogD (pH = 7.4): -1.8370818
• Log P: 0.23274286
• 摩尔折射率: 69.4834 cm^3
• 极化性: 27.07503 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds