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

• ChemBase编号: 542489
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nnc[nH]1)C1CN(Cc2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C15H18N4O2/c20-15(21)12-4-1-3-11(7-12)8-19-6-2-5-13(9-19)14-16-10-17-18-14/h1,3-4,7,10,13H,2,5-6,8-9H2,(H,20,21)(H,16,17,18)
• InChIKey: AIDXRSVRNBNYHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5657628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6900252
• LogD (pH = 7.4): -1.7182823
• Log P: -1.6880734
• 摩尔折射率: 81.1108 cm^3
• 极化性: 29.96095 Å^3
• 极化表面积: 82.11 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: 1.07
• LOG S: -2.2
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4