8-fluoro-2-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]quinolin-4-ol

• ChemBase ID: 550345
• Molecular Formular: C17H21FN2O2
• Molecular Mass: 304.3592432
• Monoisotopic Mass: 304.15870614
• SMILES: c12nc(cc(c1cccc2F)O)CN(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H21FN2O2/c1-20(10-17(11-21)6-3-7-17)9-12-8-15(22)13-4-2-5-14(18)16(13)19-12/h2,4-5,8,21H,3,6-7,9-11H2,1H3,(H,19,22)
• InChIKey: GVGHKJVHLWSEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]quinolin-4-ol
• Synonyms: 8-fluoro-2-{[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.991177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47443077
• LogD (pH = 7.4): 2.0288181
• Log P: 2.3152814
• Molar Refractivity: 82.9129 cm^3
• Polarizability: 33.344784 Å^3
• Polar Surface Area: 56.59 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: 2.61
• LOG S: -2.64
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5