8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 582997
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: n1c(noc1C)CN1CCN(Cc2nc3c(c(c2)O)cccc3F)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H20FN5O2/c1-12-20-17(22-26-12)11-24-7-5-23(6-8-24)10-13-9-16(25)14-3-2-4-15(19)18(14)21-13/h2-4,9H,5-8,10-11H2,1H3,(H,21,25)
• InChIKey: TTYKZIURWPNGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.966327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6978384
• LogD (pH = 7.4): 2.126871
• Log P: 2.1380324
• Molar Refractivity: 95.4273 cm^3
• Polarizability: 37.05414 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.29
• LOG S: -1.9
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4