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

• ChemBase编号: 825325
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2nccnc2C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1C)n1ccnc1C
• InChI: InChI=1S/C15H19N5O2/c1-11-13(18-6-5-16-11)19-8-3-15(4-9-19,14(21)22)20-10-7-17-12(20)2/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,22)
• InChIKey: JLXFAESSRRLPJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4995003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.190024
• LogD (pH = 7.4): -1.5320786
• Log P: -1.1800123
• 摩尔折射率: 81.0154 cm^3
• 极化性: 30.49319 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: 0.37
• LOG S: -1.32
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3