2-{[2-(aminomethyl)piperidin-1-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase ID: 599109
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: c12nc(cc(c1cccc2F)O)CN1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H20FN3O/c17-14-6-3-5-13-15(21)8-11(19-16(13)14)10-20-7-2-1-4-12(20)9-18/h3,5-6,8,12H,1-2,4,7,9-10,18H2,(H,19,21)
• InChIKey: MLCGDEPDARVJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(aminomethyl)piperidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[2-(aminomethyl)piperidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• Synonyms: 2-{[2-(aminomethyl)piperidin-1-yl]methyl}-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.075061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9495704
• LogD (pH = 7.4): 0.17870647
• Log P: 1.7330765
• Molar Refractivity: 79.9591 cm^3
• Polarizability: 32.413036 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -2.15
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3