6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 759833
• Molecular Formular: C16H19FN2O2
• Molecular Mass: 290.3326632
• Monoisotopic Mass: 290.14305608
• SMILES: c12c(nc(cc1O)CN1C(CCO)CCC1)ccc(c2)F
• Canonical SMILES: OCCC1CCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H19FN2O2/c17-11-3-4-15-14(8-11)16(21)9-12(18-15)10-19-6-1-2-13(19)5-7-20/h3-4,8-9,13,20H,1-2,5-7,10H2,(H,18,21)
• InChIKey: FHQOXMPJBJPAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-fluoro-2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.990411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27976352
• LogD (pH = 7.4): 1.384783
• Log P: 1.828328
• Molar Refractivity: 78.566 cm^3
• Polarizability: 31.497631 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -1.85
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4