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

• ChemBase编号: 559038
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(c2ccncc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H21N3O3/c1-24-17-3-2-14(12-16(17)18(22)23)13-20-8-10-21(11-9-20)15-4-6-19-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,22,23)
• InChIKey: WZKUROFJTLVKSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2232852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.99095017
• LogD (pH = 7.4): 0.45013437
• Log P: 0.5627394
• 摩尔折射率: 92.7118 cm^3
• 极化性: 35.008694 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.94
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5