4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 595766
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-24-15-6-7-18-17(19-15)21-10-8-20(9-11-21)12-13-2-4-14(5-3-13)16(22)23/h2-7H,8-12H2,1H3,(H,22,23)
• InChIKey: ZMKKEHJALGHLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8703845
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.14544217
• LogD (pH = 7.4): -0.37941158
• Log P: -0.14918326
• 摩尔折射率: 91.7925 cm^3
• 极化性: 34.139973 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.61
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5