8-fluoro-2-({[1-(furan-2-carbonyl)piperidin-3-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 529036
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: N1(C(=O)c2occc2)CC(NCc2nc3c(c(c2)O)cccc3F)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H20FN3O3/c21-16-6-1-5-15-17(25)10-14(23-19(15)16)11-22-13-4-2-8-24(12-13)20(26)18-7-3-9-27-18/h1,3,5-7,9-10,13,22H,2,4,8,11-12H2,(H,23,25)
• InChIKey: YKPAYIYSCQWWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[1-(furan-2-carbonyl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[1-(furan-2-carbonyl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({[1-(2-furoyl)piperidin-3-yl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.023883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06558259
• LogD (pH = 7.4): 1.7402631
• Log P: 2.2353823
• Molar Refractivity: 97.4653 cm^3
• Polarizability: 38.359943 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -4.15
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4