4-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 819732
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C20H24FN3O2/c1-12(2)11-23-7-8-24(14(4)19(23)25)20(26)17-9-13(3)22-18-10-15(21)5-6-16(17)18/h5-6,9-10,12,14H,7-8,11H2,1-4H3
• InChIKey: OQJAJLIKOZMBJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.62593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4618165
• LogD (pH = 7.4): 2.4628866
• Log P: 2.4629004
• 摩尔折射率: 97.6283 cm^3
• 极化性: 38.249527 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: 2.01
• LOG S: -3.52
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3