3-butyl-4-(4-hydroxyquinoline-2-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 374740
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2nc3c(c(c2)O)cccc3)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-3-4-9-16-19(25)21(2)10-11-22(16)18(24)15-12-17(23)13-7-5-6-8-14(13)20-15/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,20,23)
• InChIKey: SRMXWVSYIXIHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(4-hydroxyquinoline-2-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(4-hydroxyquinoline-2-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4-hydroxy-2-quinolinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.542118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4384298
• LogD (pH = 7.4): 2.435409
• Log P: 2.4384696
• 摩尔折射率: 94.4111 cm^3
• 极化性: 37.437035 Å^3
• 极化表面积: 73.74 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: 3.86
• LOG S: -3.17
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2