4-(1H-imidazol-1-ylmethyl)piperidine dihydrochloride

• ChemBase编号: 143928
• 分子式: C9H17Cl2N3
• 平均质量: 238.15738
• 单一同位素质量: 237.07995292
• SMILES: c1cn(cn1)CC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Cn1cncc1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-3-10-4-2-9(1)7-12-6-5-11-8-12;;/h5-6,8-10H,1-4,7H2;2*1H
• InChIKey: WFCHEWBSRYZNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)piperidine dihydrochloride
• IUPAC传统名: 4-(imidazol-1-ylmethyl)piperidine dihydrochloride
• 别名: 4-(1H-Imidazol-1-ylmethyl)piperidine dihydrochloride

登记号

• MDL号: MFCD09864303
• PubChem SID: 162238145
• PubChem CID: 53398797

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.5812907
• LogD (pH = 7.4): -2.6577072
• Log P: 0.1828108
• 摩尔折射率: 48.8839 cm^3
• 极化性: 18.907558 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H17Cl2N3

详细说明

Sigma Aldrich - CBR00639

Other Notes
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