6-ethoxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 622253
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C1CCN(CC1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-24-17-5-6-18-14(12-17)11-15(19(23)20-18)13-22(3)16-7-9-21(2)10-8-16/h5-6,11-12,16H,4,7-10,13H2,1-3H3,(H,20,23)
• InChIKey: AVMXONQCBFIFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3107908
• LogD (pH = 7.4): -0.73203963
• Log P: 1.646611
• Molar Refractivity: 99.8007 cm^3
• Polarizability: 37.568848 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.83
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5