2-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 751814
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(C(=O)O)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c27-21(28)19-9-5-4-8-18(19)15-25-12-10-17(11-13-25)20-23-24-22(29)26(20)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,24,29)(H,27,28)
• InChIKey: DKVCXYQYXSDGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2262008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5251432
• LogD (pH = 7.4): 0.52002627
• Log P: 0.5262561
• 摩尔折射率: 110.27 cm^3
• 极化性: 41.95988 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.51
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6