5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 544393
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C13H20N4O4/c1-21-8-2-3-16-4-6-17(7-5-16)12(18)10-11(13(19)20)15-9-14-10/h9H,2-8H2,1H3,(H,14,15)(H,19,20)
• InChIKey: LGJMYLZMTSGCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[4-(3-methoxypropyl)piperazin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1680553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6956491
• LogD (pH = 7.4): -3.9423006
• Log P: -3.7012393
• 摩尔折射率: 76.6053 cm^3
• 极化性: 28.669994 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -1.99
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6