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

• ChemBase编号: 355171
• 分子式: C10H16N4O2
• 平均质量: 224.25964
• 单一同位素质量: 224.12732577
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C10H16N4O2/c1-13-4-2-12-9(13)7-14-5-3-11-8(6-14)10(15)16/h2,4,8,11H,3,5-7H2,1H3,(H,15,16)
• InChIKey: UWWHSPQRBQSJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6610756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7744806
• LogD (pH = 7.4): -3.2442987
• Log P: -3.2472186
• 摩尔折射率: 58.3645 cm^3
• 极化性: 22.824486 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.76
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3