2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-8-fluoroquinolin-4-ol

• ChemBase ID: 372221
• Molecular Formular: C18H18FN3O
• Molecular Mass: 311.3534232
• Monoisotopic Mass: 311.14339043
• SMILES: c12nc(cc(c1cccc2F)O)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cc(O)c2c(n1)c(F)ccc2)Cc1ccncc1
• InChI: InChI=1S/C18H18FN3O/c1-2-22(11-13-6-8-20-9-7-13)12-14-10-17(23)15-4-3-5-16(19)18(15)21-14/h3-10H,2,11-12H2,1H3,(H,21,23)
• InChIKey: MDJHUMMPQACFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-8-fluoroquinolin-4-ol
• Synonyms: 2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4930185
• LogD (pH = 7.4): 2.742848
• Log P: 2.8565145
• Molar Refractivity: 87.4014 cm^3
• Polarizability: 34.785534 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -1.91
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5