1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 59621
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: c12C3(NCCc1nc[nH]2)CCN(C(=O)C)CC3
• Canonical SMILES: CC(=O)N1CCC2(CC1)NCCc1c2[nH]cn1
• InChI: InChI=1S/C12H18N4O/c1-9(17)16-6-3-12(4-7-16)11-10(2-5-15-12)13-8-14-11/h8,15H,2-7H2,1H3,(H,13,14)
• InChIKey: SUFIBPJTUVGMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1-(3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanone; 1'-Acetyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]-pyridine-4,4'-piperidine]

登记号

• MDL号: MFCD09749717
• PubChem SID: 162064384
• PubChem CID: 12397504

理论计算性质

• Acid pKa: 13.588114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.317523
• LogD (pH = 7.4): -2.5314713
• Log P: -1.4196931
• 摩尔折射率: 64.482 cm^3
• 极化性: 24.923904 Å^3
• 极化表面积: 61.02 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