N-ethyl-2-[4-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 665729
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H21FN4O3/c1-2-20-16(25)11-22-6-8-23(9-7-22)18(26)14-10-15(24)12-4-3-5-13(19)17(12)21-14/h3-5,10H,2,6-9,11H2,1H3,(H,20,25)(H,21,24)
• InChIKey: VVHOWWQOIYHTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(8-fluoro-4-oxo-1H-quinoline-2-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(8-fluoro-4-oxo-1,4-dihydro-2-quinolinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.293282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35380274
• LogD (pH = 7.4): 0.1260806
• Log P: 0.4593122
• 摩尔折射率: 97.7582 cm^3
• 极化性: 35.59853 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.91
• LOG S: -3.46
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4