1-{4-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 444869
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)C)cc3)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H25N3O2/c1-16-4-9-23-20(14-16)15-22(17(2)25-23)24(29)27-12-10-26(11-13-27)21-7-5-19(6-8-21)18(3)28/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: RPZUBDMXLUMUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-(4-{4-[(2,6-dimethyl-3-quinolinyl)carbonyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3541138
• LogD (pH = 7.4): 3.3693736
• Log P: 3.3695717
• 摩尔折射率: 115.4352 cm^3
• 极化性: 44.426483 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.32
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3