8-methoxy-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinoline

• ChemBase编号: 858097
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N2CCN(Cc3nc4c(OC)cccc4cc3)CC2)nc[nH]n1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20N6O2/c1-26-15-4-2-3-13-5-6-14(21-16(13)15)11-23-7-9-24(10-8-23)18(25)17-19-12-20-22-17/h2-6,12H,7-11H2,1H3,(H,19,20,22)
• InChIKey: MHHAQXSBRQOZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 8-methoxy-2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}quinoline
• 别名: 8-methoxy-2-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 8.226867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9733902
• LogD (pH = 7.4): 1.1619068
• Log P: 1.2253628
• 摩尔折射率: 97.9772 cm^3
• 极化性: 37.83445 Å^3
• 极化表面积: 87.24 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: 1
• Log P: -0.52
• LOG S: -2.63
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4