2-(3-carboxypiperazin-1-yl)-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 836749
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(nc2c(n1C)ccc(C(=O)O)c2)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nc2c(n1C)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H16N4O4/c1-17-11-3-2-8(12(19)20)6-9(11)16-14(17)18-5-4-15-10(7-18)13(21)22/h2-3,6,10,15H,4-5,7H2,1H3,(H,19,20)(H,21,22)
• InChIKey: CYBSNTKWABIWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-carboxypiperazin-1-yl)-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 2-(3-carboxypiperazin-1-yl)-1-methyl-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(3-carboxypiperazin-1-yl)-1-methyl-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4025663
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7439296
• LogD (pH = 7.4): -4.6761928
• Log P: -3.5892045
• 摩尔折射率: 77.6086 cm^3
• 极化性: 30.43474 Å^3
• 极化表面积: 107.69 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: 6
• 质子供体: 3
• Log P: 1.08
• LOG S: -4.41
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 3