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

• ChemBase编号: 59622
• 分子式: C11H18N4
• 平均质量: 206.28742
• 单一同位素质量: 206.1531466
• SMILES: c12C3(NCCc1nc[nH]2)CCN(CC3)C
• Canonical SMILES: CN1CCC2(CC1)NCCc1c2[nH]cn1
• InChI: InChI=1S/C11H18N4/c1-15-6-3-11(4-7-15)10-9(2-5-14-11)12-8-13-10/h8,14H,2-7H2,1H3,(H,12,13)
• InChIKey: WOIWXSLYRYEWMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 65092-19-5
• MDL号: MFCD09749716; MFCD09791407
• PubChem SID: 162064385
• PubChem CID: 12397502

理论计算性质

• Acid pKa: 13.588133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.844349
• LogD (pH = 7.4): -2.3235083
• Log P: -0.6465875
• 摩尔折射率: 60.2108 cm^3
• 极化性: 23.388693 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 0
• 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