4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 536533
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C15H14FN3O2/c1-9-6-12(11-3-2-10(16)7-13(11)18-9)15(21)19-5-4-17-14(20)8-19/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)
• InChIKey: WYQUECWWIZGBKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.17917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42505684
• LogD (pH = 7.4): 0.4261423
• Log P: 0.42615682
• 摩尔折射率: 74.4935 cm^3
• 极化性: 29.065632 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1