4-hydroxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 458964
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12c(nc(cc2O)CN2CCN(CC2)CCOC)ccc(c1)C(=O)N
• Canonical SMILES: COCCN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C18H24N4O3/c1-25-9-8-21-4-6-22(7-5-21)12-14-11-17(23)15-10-13(18(19)24)2-3-16(15)20-14/h2-3,10-11H,4-9,12H2,1H3,(H2,19,24)(H,20,23)
• InChIKey: BGHIWSHWENZADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7266245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7131767
• LogD (pH = 7.4): -0.038872983
• Log P: 0.5009882
• 摩尔折射率: 96.1527 cm^3
• 极化性: 38.122036 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.57
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6