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

• ChemBase编号: 445965
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(C(=O)N2CC(CNC(=O)c3occc3)CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C22H23N3O4/c1-24-18-8-3-2-7-16(18)17(12-20(24)26)22(28)25-10-4-6-15(14-25)13-23-21(27)19-9-5-11-29-19/h2-3,5,7-9,11-12,15H,4,6,10,13-14H2,1H3,(H,23,27)
• InChIKey: CMLULSRVGZKDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0393071
• LogD (pH = 7.4): 1.039308
• Log P: 1.0393081
• 摩尔折射率: 108.6161 cm^3
• 极化性: 40.684727 Å^3
• 极化表面积: 82.86 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: 1.28
• LOG S: -3.16
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 4