8-fluoro-2-({[1-(pyridin-3-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 402818
• Molecular Formular: C18H18FN3O
• Molecular Mass: 311.3534232
• Monoisotopic Mass: 311.14339043
• SMILES: c12c(c(cc(n1)CNC(c1cnccc1)CC)O)cccc2F
• Canonical SMILES: CCC(c1cccnc1)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H18FN3O/c1-2-16(12-5-4-8-20-10-12)21-11-13-9-17(23)14-6-3-7-15(19)18(14)22-13/h3-10,16,21H,2,11H2,1H3,(H,22,23)
• InChIKey: AHTIYBMYOMRPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[1-(pyridin-3-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[1-(pyridin-3-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(1-pyridin-3-ylpropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0898051
• LogD (pH = 7.4): 2.6981425
• Log P: 3.0557559
• Molar Refractivity: 86.3009 cm^3
• Polarizability: 34.78539 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -1.84
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5