4-{[4-(hydroxymethyl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 124706
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(c1ccc(CN2CCN(CO)CC2)cc1)O
• Canonical SMILES: OCN1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c16-10-15-7-5-14(6-8-15)9-11-1-3-12(4-2-11)13(17)18/h1-4,16H,5-10H2,(H,17,18)
• InChIKey: SMTZQIVLLAZMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(hydroxymethyl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[4-(hydroxymethyl)piperazin-1-yl]methyl}benzoic acid
• 别名: 4-((4-(hydroxymethyl)piperazin-1-yl)methyl)benzoic acid

登记号

• PubChem SID: 162219059
• PubChem CID: 30490905

理论计算性质

• Acid pKa: 3.6889322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8565081
• LogD (pH = 7.4): -1.9743434
• Log P: -1.8568029
• 摩尔折射率: 69.0088 cm^3
• 极化性: 26.648575 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true