2-{[(4-hydroxybutyl)amino]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 354184
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c12c(nc(cc1O)CNCCCCO)ccc(c2)C
• Canonical SMILES: OCCCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H20N2O2/c1-11-4-5-14-13(8-11)15(19)9-12(17-14)10-16-6-2-3-7-18/h4-5,8-9,16,18H,2-3,6-7,10H2,1H3,(H,17,19)
• InChIKey: KMHJYMOADHPTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-hydroxybutyl)amino]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[(4-hydroxybutyl)amino]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[(4-hydroxybutyl)amino]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.331007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7060938
• LogD (pH = 7.4): 1.0139573
• Log P: 1.8677976
• Molar Refractivity: 75.5295 cm^3
• Polarizability: 30.68134 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.1
• LOG S: -1.89
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6