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

• ChemBase编号: 389710
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(C(=O)O)cccc2)CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-20(27)18-9-5-4-6-16(18)14-24-12-10-15(11-13-24)19-22-23-21(28)25(19)17-7-2-1-3-8-17/h1-9,15H,10-14H2,(H,23,28)(H,26,27)
• InChIKey: XGSCOZWYJRDUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(5-oxo-4-phenyl-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: 3.2267368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45860288
• LogD (pH = 7.4): 0.44866115
• Log P: 0.45958185
• 摩尔折射率: 105.435 cm^3
• 极化性: 40.10678 Å^3
• 极化表面积: 85.24 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: 2
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5