6-methyl-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 492938
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c12c(nc(cc1O)CNCC1COCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCC1CCCOC1
• InChI: InChI=1S/C17H22N2O2/c1-12-4-5-16-15(7-12)17(20)8-14(19-16)10-18-9-13-3-2-6-21-11-13/h4-5,7-8,13,18H,2-3,6,9-11H2,1H3,(H,19,20)
• InChIKey: ZNAISARYIFLGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol
• Synonyms: 6-methyl-2-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.40749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34070355
• LogD (pH = 7.4): 1.3298479
• Log P: 2.4439209
• Molar Refractivity: 82.9219 cm^3
• Polarizability: 33.710236 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -2.5
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4