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

• ChemBase ID: 412454
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14(2)26-10-8-23-21(26)16-5-4-9-25(13-16)22(28)18-12-20(27)24-19-7-6-15(3)11-17(18)19/h6-8,10-12,14,16H,4-5,9,13H2,1-3H3,(H,24,27)
• InChIKey: YZXSSYLRRYMWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• Synonyms: 4-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0142436
• LogD (pH = 7.4): 2.6419132
• Log P: 2.669324
• Molar Refractivity: 111.037 cm^3
• Polarizability: 41.288612 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: 1.89
• LOG S: -3.57
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3