N-ethyl-2-[4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 546599
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C18H21FN4O3/c1-2-20-16(24)11-22-5-7-23(8-6-22)18(26)14-10-21-15-4-3-12(19)9-13(15)17(14)25/h3-4,9-10H,2,5-8,11H2,1H3,(H,20,24)(H,21,25)
• InChIKey: BSNIHEOLYBQVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.860867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79369503
• LogD (pH = 7.4): 0.9959912
• Log P: 1.0166738
• 摩尔折射率: 94.6506 cm^3
• 极化性: 36.808475 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4