6-[4-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 822012
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C20H16FN5O2/c21-14-2-3-15-16(10-19(27)24-17(15)9-14)20(28)26-7-5-25(6-8-26)18-4-1-13(11-22)12-23-18/h1-4,9-10,12H,5-8H2,(H,24,27)
• InChIKey: PFBNNMYVRLAFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(7-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.9887705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.842022
• LogD (pH = 7.4): 1.8424555
• Log P: 1.8424621
• 摩尔折射率: 103.5372 cm^3
• 极化性: 37.216503 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.33
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2