6-methoxy-3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 611914
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H24N4O2/c1-23-9-7-21-19(23)14-4-3-8-24(12-14)13-16-10-15-11-17(26-2)5-6-18(15)22-20(16)25/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3,(H,22,25)
• InChIKey: NWQVLNLAIAUJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-methoxy-3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.60827
• LogD (pH = 7.4): 0.43142235
• Log P: 1.9168774
• Molar Refractivity: 103.5354 cm^3
• Polarizability: 38.60513 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.072674

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.45
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4