2-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 406126
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(cnnc1)C1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: Oc1cc(CN2CCC(CC2)n2cnnc2)nc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c23-17-9-13(20-16-4-2-1-3-15(16)17)10-21-7-5-14(6-8-21)22-11-18-19-12-22/h1-4,9,11-12,14H,5-8,10H2,(H,20,23)
• InChIKey: HFGUAEUVEJRTQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.036458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8693322
• LogD (pH = 7.4): 0.5943307
• Log P: 0.8048407
• 摩尔折射率: 89.5694 cm^3
• 极化性: 34.84208 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.64
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3