6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 559026
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: c12c(nc(cc1O)CNCCCOc1cnccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCOc1cccnc1
• InChI: InChI=1S/C18H18FN3O2/c19-13-4-5-17-16(9-13)18(23)10-14(22-17)11-20-7-2-8-24-15-3-1-6-21-12-15/h1,3-6,9-10,12,20H,2,7-8,11H2,(H,22,23)
• InChIKey: LETBWDWZFLFXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46378154
• LogD (pH = 7.4): 1.3373791
• Log P: 2.0004892
• Molar Refractivity: 88.1631 cm^3
• Polarizability: 35.45565 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -3.09
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 7