8-fluoro-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 842025
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C20H19FN4O2/c1-13-4-3-7-22-19(13)24-8-10-25(11-9-24)20(27)16-12-17(26)14-5-2-6-15(21)18(14)23-16/h2-7,12H,8-11H2,1H3,(H,23,26)
• InChIKey: CTVTVXZSBMWGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.439515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8233335
• LogD (pH = 7.4): 2.5421872
• Log P: 2.5774884
• 摩尔折射率: 103.9024 cm^3
• 极化性: 37.05254 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2