3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 491073
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C19H26N2O5/c1-24-16-8-15-14(17(25-2)18(16)26-3)7-13(19(23)20-15)10-21-6-4-5-12(9-21)11-22/h7-8,12,22H,4-6,9-11H2,1-3H3,(H,20,23)
• InChIKey: UYKKJSYQBFPTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 1.86
• LOG S: -3.43
• Polar Surface Area: 84.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.363034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8593531
• LogD (pH = 7.4): -0.085258976
• Log P: 0.7678715
• Molar Refractivity: 100.9709 cm^3
• Polarizability: 38.041607 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6