8-fluoro-4-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 528792
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H23FN4O2/c23-17-8-4-7-16-20(28)12-18(26-21(16)17)22(29)25-14-19(15-6-5-9-24-13-15)27-10-2-1-3-11-27/h4-9,12-13,19H,1-3,10-11,14H2,(H,25,29)(H,26,28)
• InChIKey: ZGWVNSPDDLLSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-4-oxo-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.52393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0108222
• LogD (pH = 7.4): 2.1139998
• Log P: 2.0994594
• 摩尔折射率: 111.5463 cm^3
• 极化性: 41.170017 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.16
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5