6-fluoro-2-({[(1s,4s)-4-aminocyclohexyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 665543
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: c12c(nc(cc1O)CN[C@@H]1CC[C@H](N)CC1)ccc(c2)F
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H20FN3O/c17-10-1-6-15-14(7-10)16(21)8-13(20-15)9-19-12-4-2-11(18)3-5-12/h1,6-8,11-12,19H,2-5,9,18H2,(H,20,21)/t11-,12+
• InChIKey: CXUDZCWGUDIRTL-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[(1s,4s)-4-aminocyclohexyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[(1s,4s)-4-aminocyclohexyl]amino}methyl)quinolin-4-ol
• Synonyms: 2-{[(cis-4-aminocyclohexyl)amino]methyl}-6-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.85463
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9968245
• LogD (pH = 7.4): -1.910134
• Log P: 1.2987074
• Molar Refractivity: 79.2436 cm^3
• Polarizability: 32.406815 Å^3
• Polar Surface Area: 71.17 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: 2.23
• LOG S: -2.21
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3