8-fluoro-2-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 708144
• Molecular Formular: C16H19FN2O2
• Molecular Mass: 290.3326632
• Monoisotopic Mass: 290.14305608
• SMILES: c12c(c(cc(n1)CN[C@@H]1CC[C@H](CC1)O)O)cccc2F
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H19FN2O2/c17-14-3-1-2-13-15(21)8-11(19-16(13)14)9-18-10-4-6-12(20)7-5-10/h1-3,8,10,12,18,20H,4-7,9H2,(H,19,21)/t10-,12-
• InChIKey: ZZTSVYLJFULLTR-UMSPYCQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(trans-4-hydroxycyclohexyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.981712
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.672975
• LogD (pH = 7.4): 1.0363642
• Log P: 1.8915747
• Molar Refractivity: 77.5861 cm^3
• Polarizability: 31.50381 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.21
• LOG S: -2.2
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3