1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 90943
• 分子式: C10H15N3O2
• 平均质量: 209.245
• 单一同位素质量: 209.11642674
• SMILES: n1c([nH]cc1)CN1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C10H15N3O2/c14-10(15)8-1-5-13(6-2-8)7-9-11-3-4-12-9/h3-4,8H,1-2,5-7H2,(H,11,12)(H,14,15)
• InChIKey: KKRWAWRDQCHZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 1-(1H-Imidazol-2-ylmethyl)piperidine-4-carboxylic acid 97%

登记号

• MDL号: MFCD08235216
• PubChem SID: 162077647
• PubChem CID: 26967291

理论计算性质

• Acid pKa: 3.5254774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.360297
• LogD (pH = 7.4): -2.6100569
• Log P: -2.3669755
• 摩尔折射率: 55.2644 cm^3
• 极化性: 21.372892 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true