4-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 549558
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2nc3c(c(cc(c3O)C)C)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccc2c(n1)c(O)c(cc2C)C)C
• InChI: InChI=1S/C21H27N3O3/c1-12(2)11-23-8-9-24(15(5)20(23)26)21(27)17-7-6-16-13(3)10-14(4)19(25)18(16)22-17/h6-7,10,12,15,25H,8-9,11H2,1-5H3
• InChIKey: DITFTWGJOVCIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(8-hydroxy-5,7-dimethyl-2-quinolinyl)carbonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.623187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2978592
• LogD (pH = 7.4): 3.2953827
• Log P: 3.297956
• 摩尔折射率: 104.5117 cm^3
• 极化性: 40.968285 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.24
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3