1-{4-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 569179
• 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)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCN(CC2)c2ccc(cc2)C(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H25N3O2/c1-16-5-4-6-21-22(15-17(2)25-23(16)21)24(29)27-13-11-26(12-14-27)20-9-7-19(8-10-20)18(3)28/h4-10,15H,11-14H2,1-3H3
• InChIKey: OMNSIEKCYBMUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-(4-{4-[(2,8-dimethylquinolin-4-yl)carbonyl]piperazin-1-yl}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): 3.3656332
• LogD (pH = 7.4): 3.3695219
• Log P: 3.3695717
• 摩尔折射率: 115.4352 cm^3
• 极化性: 44.42965 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: -4.57
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3