2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 843767
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)25-11-9-22-20(25)15-6-5-10-24(13-15)21(27)18-12-19(26)16-7-3-4-8-17(16)23-18/h3-4,7-9,11-12,14-15H,5-6,10,13H2,1-2H3,(H,23,26)
• InChIKey: FRUJDYXVCQDQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.29228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9894707
• LogD (pH = 7.4): 2.567774
• Log P: 2.6452293
• Molar Refractivity: 107.0414 cm^3
• Polarizability: 39.451317 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.14
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3