2-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-8-fluoroquinolin-4-ol

• ChemBase ID: 731224
• Molecular Formular: C17H22FN3O
• Molecular Mass: 303.3744832
• Monoisotopic Mass: 303.17469056
• SMILES: c12c(c(cc(n1)CNCC1N(CCC1)CC)O)cccc2F
• Canonical SMILES: CCN1CCCC1CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H22FN3O/c1-2-21-8-4-5-13(21)11-19-10-12-9-16(22)14-6-3-7-15(18)17(14)20-12/h3,6-7,9,13,19H,2,4-5,8,10-11H2,1H3,(H,20,22)
• InChIKey: RXVQFQZJFFDKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.130884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76152194
• LogD (pH = 7.4): 0.88700676
• Log P: 2.0816994
• Molar Refractivity: 84.8813 cm^3
• Polarizability: 34.25651 Å^3
• Polar Surface Area: 48.39 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: 2.88
• LOG S: -2.86
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5