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

• ChemBase编号: 484336
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nnc[nH]1)C1CCN(Cc2nc3c(cc(cc3)OCC)cc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H23N5O/c1-2-25-17-5-6-18-15(11-17)3-4-16(22-18)12-24-9-7-14(8-10-24)19-20-13-21-23-19/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,20,21,23)
• InChIKey: NTVOJNODRBHNJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.804746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58462435
• LogD (pH = 7.4): 1.1273824
• Log P: 1.666751
• 摩尔折射率: 98.6195 cm^3
• 极化性: 38.605064 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 1.78
• LOG S: -2.17
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5