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

• ChemBase编号: 375959
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H17N5O3/c1-22-12-11(16-4-5-17-12)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: DFEHXROCKMKRAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2075913
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5428065
• LogD (pH = 7.4): -1.2569517
• Log P: -0.52358663
• 摩尔折射率: 78.7599 cm^3
• 极化性: 29.536085 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.84
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4