6-fluoro-2-({[1-(4-methoxyphenyl)ethyl](methyl)amino}methyl)quinolin-4-ol

• ChemBase ID: 825554
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: c12c(nc(cc1O)CN(C(c1ccc(cc1)OC)C)C)ccc(c2)F
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1cc(O)c2c(n1)ccc(c2)F)C)C
• InChI: InChI=1S/C20H21FN2O2/c1-13(14-4-7-17(25-3)8-5-14)23(2)12-16-11-20(24)18-10-15(21)6-9-19(18)22-16/h4-11,13H,12H2,1-3H3,(H,22,24)
• InChIKey: PAMRQGHQBCBBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[1-(4-methoxyphenyl)ethyl](methyl)amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[1-(4-methoxyphenyl)ethyl](methyl)amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-{[[1-(4-methoxyphenyl)ethyl](methyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.961554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2364874
• LogD (pH = 7.4): 3.7364497
• Log P: 3.9762826
• Molar Refractivity: 95.6917 cm^3
• Polarizability: 38.196507 Å^3
• Polar Surface Area: 45.59 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: 4.42
• LOG S: -4.45
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5