6-fluoro-2-oxo-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 860302
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C(=O)(N1CCC(NC(=O)C2c3c(NC(=O)C2)ccc(c3)F)CC1)N1CCCC1
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25FN4O3/c21-13-3-4-17-15(11-13)16(12-18(26)23-17)19(27)22-14-5-9-25(10-6-14)20(28)24-7-1-2-8-24/h3-4,11,14,16H,1-2,5-10,12H2,(H,22,27)(H,23,26)
• InChIKey: WMOYJBZUBUFGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[1-(1-pyrrolidinylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.863843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.072102964
• LogD (pH = 7.4): 0.072103135
• Log P: 0.072103284
• 摩尔折射率: 103.0945 cm^3
• 极化性: 38.42415 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.83
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2