8-fluoro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 330775
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H22FN3O3/c22-17-7-1-6-16-19(26)10-18(24-20(16)17)21(27)23-11-14-4-2-8-25(12-14)13-15-5-3-9-28-15/h1,3,5-7,9-10,14H,2,4,8,11-13H2,(H,23,27)(H,24,26)
• InChIKey: CYUAGSVEWMTXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.18831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2931771
• LogD (pH = 7.4): 1.699337
• Log P: 1.6459277
• 摩尔折射率: 106.4331 cm^3
• 极化性: 38.962193 Å^3
• 极化表面积: 74.58 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: 2.9
• LOG S: -4.47
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 5