4-(1H-imidazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 328261
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nccnc2C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1C)n1cncc1
• InChI: InChI=1S/C14H17N5O2/c1-11-12(17-5-4-16-11)18-7-2-14(3-8-18,13(20)21)19-9-6-15-10-19/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,21)
• InChIKey: RQMBSEMIOWISMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4022298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8470976
• LogD (pH = 7.4): -1.5618494
• Log P: -0.8266175
• 摩尔折射率: 76.5747 cm^3
• 极化性: 28.736538 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 0.29
• LOG S: -2.46
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3