4-hydroxy-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 407217
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(nc(cc2O)CN2CCC(c3nnc[nH]3)CC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H20N6O2/c19-17(26)12-1-2-15-14(7-12)16(25)8-13(22-15)9-24-5-3-11(4-6-24)18-20-10-21-23-18/h1-2,7-8,10-11H,3-6,9H2,(H2,19,26)(H,22,25)(H,20,21,23)
• InChIKey: TVJRRLFHUUVCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.418776
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6184634
• LogD (pH = 7.4): -0.20087461
• Log P: 0.014689324
• 摩尔折射率: 98.467 cm^3
• 极化性: 37.67521 Å^3
• 极化表面积: 121.02 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: 6
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.17
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 4