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

• ChemBase编号: 655020
• 分子式: C20H25FN4O4
• 平均质量: 404.4353032
• 单一同位素质量: 404.18598352
• SMILES: C(=O)(N1CCC(NC(=O)C2c3c(NC(=O)C2)ccc(c3)F)CC1)N1CCOCC1
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H25FN4O4/c21-13-1-2-17-15(11-13)16(12-18(26)23-17)19(27)22-14-3-5-24(6-4-14)20(28)25-7-9-29-10-8-25/h1-2,11,14,16H,3-10,12H2,(H,22,27)(H,23,26)
• InChIKey: RUUVPYZWHUFJKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.854114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55219483
• LogD (pH = 7.4): -0.5521948
• Log P: -0.55219465
• 摩尔折射率: 104.628 cm^3
• 极化性: 39.16406 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.42
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2