2-hydroxy-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 667362
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(C(=O)N2CCCC2)NCC1)O
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H23N3O4/c21-15-4-3-12(9-13(15)17(23)24)10-19-8-5-18-14(11-19)16(22)20-6-1-2-7-20/h3-4,9,14,18,21H,1-2,5-8,10-11H2,(H,23,24)
• InChIKey: STQFAHRXSYUABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.0766037
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4932433
• LogD (pH = 7.4): -1.5494132
• Log P: -1.4942659
• 摩尔折射率: 89.5797 cm^3
• 极化性: 34.508648 Å^3
• 极化表面积: 93.11 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: 3
• Log P: 1.42
• LOG S: -2.26
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4