N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 621008
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H22FN5O2/c1-15(29)27-10-12-28(13-11-27)21-17(5-3-9-24-21)14-25-22(30)19-8-7-16-4-2-6-18(23)20(16)26-19/h2-9H,10-14H2,1H3,(H,25,30)
• InChIKey: JJTDEOZXEIUPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-8-fluoroquinoline-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.94711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3373517
• LogD (pH = 7.4): 1.9940711
• Log P: 2.017085
• 摩尔折射率: 111.3179 cm^3
• 极化性: 42.65171 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4