2-hydroxy-5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 755107
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(c2cnccc2)CC1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H19N3O3/c21-16-4-3-13(10-15(16)17(22)23)12-19-6-8-20(9-7-19)14-2-1-5-18-11-14/h1-5,10-11,21H,6-9,12H2,(H,22,23)
• InChIKey: FMRDGXBCFPTGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[4-(3-pyridinyl)-1-piperazinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.2981112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28551453
• LogD (pH = 7.4): -0.38326585
• Log P: -0.18543631
• 摩尔折射率: 88.2295 cm^3
• 极化性: 33.103905 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.68
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4