4-[(7-hydroxyquinolin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 679741
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=O)N(CCN(C1C)Cc1cc2c(nc1)cc(cc2)O)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cnc2c(c1)ccc(c2)O)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-22-7-6-21(14(3)19(22)24)12-15-8-16-4-5-17(23)9-18(16)20-10-15/h4-5,8-10,13-14,23H,6-7,11-12H2,1-3H3
• InChIKey: QLTIKSXQBPYSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-hydroxyquinolin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(7-hydroxyquinolin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(7-hydroxy-3-quinolinyl)methyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.77685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7036499
• LogD (pH = 7.4): 2.4807167
• Log P: 2.5286672
• 摩尔折射率: 94.4722 cm^3
• 极化性: 37.976448 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.14
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4