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

• ChemBase ID: 860302
• Molecular Formular: C20H25FN4O3
• Molecular Mass: 388.4359032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-[1-(1-pyrrolidinylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.863843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.072102964
• LogD (pH = 7.4): 0.072103135
• Log P: 0.072103284
• Molar Refractivity: 103.0945 cm^3
• Polarizability: 38.42415 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.94
• LOG S: -2.83
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2