N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 395495
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H21FN4O3/c19-13-5-1-4-12-15(24)9-14(22-16(12)13)18(26)21-6-8-23-7-2-3-11(10-23)17(20)25/h1,4-5,9,11H,2-3,6-8,10H2,(H2,20,25)(H,21,26)(H,22,24)
• InChIKey: OCURSMMZTHYQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-fluoro-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1802907
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5402211
• LogD (pH = 7.4): -0.14459701
• Log P: -0.28556156
• Molar Refractivity: 97.3285 cm^3
• Polarizability: 35.598534 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.98
• LOG S: -2.67
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 5