1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride

• ChemBase编号: 286263
• 分子式: C11H19Cl2N3O2
• 平均质量: 296.19346
• 单一同位素质量: 295.08543222
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1nccn1C.Cl.Cl
• InChI: InChI=1S/C11H17N3O2.2ClH/c1-13-7-4-12-10(13)8-14-5-2-9(3-6-14)11(15)16;;/h4,7,9H,2-3,5-6,8H2,1H3,(H,15,16);2*1H
• InChIKey: ZDQPTFVRVFVUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD21602752
• PubChem SID: 180671794
• PubChem CID: 73994836

理论计算性质

• Acid pKa: 4.1099253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.280282
• LogD (pH = 7.4): -2.470738
• Log P: -2.2837644
• 摩尔折射率: 60.1611 cm^3
• 极化性: 23.127281 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 233 - 235°C
• 疏水性(logP): -2.773

产品相关信息

• 纯度: 95%