2-[(4-aminoazepan-1-yl)methyl]-8-fluoroquinolin-4-ol

• ChemBase ID: 518311
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H20FN3O/c17-14-5-1-4-13-15(21)9-12(19-16(13)14)10-20-7-2-3-11(18)6-8-20/h1,4-5,9,11H,2-3,6-8,10,18H2,(H,19,21)
• InChIKey: HIUAFMDNFMLGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminoazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-[(4-aminoazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• Synonyms: 2-[(4-aminoazepan-1-yl)methyl]-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.826986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2137613
• LogD (pH = 7.4): -0.87565446
• Log P: 1.129524
• Molar Refractivity: 80.2235 cm^3
• Polarizability: 32.413036 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -2.12
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2