7-methoxy-3-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 821268
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC1CN(CCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CC1CCCN(C1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-21-8-4-5-14(11-21)12-22(2)13-16-9-15-6-7-17(24-3)10-18(15)20-19(16)23/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,20,23)
• InChIKey: IQPTYOSEVXSWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-3-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-methoxy-3-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5810337
• LogD (pH = 7.4): -0.89795995
• Log P: 1.7919606
• Molar Refractivity: 99.7713 cm^3
• Polarizability: 37.568943 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: 2.59
• LOG S: -3.81
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5