2-({[(1S,2S)-2-hydroxycyclohexyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase ID: 644131
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@@H](O)CCCC1)ccc(c2)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-11-6-7-14-13(8-11)17(21)9-12(19-14)10-18-15-4-2-3-5-16(15)20/h6-9,15-16,18,20H,2-5,10H2,1H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: IFTKNWORVJJBJL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2S)-2-hydroxycyclohexyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-({[(1S,2S)-2-hydroxycyclohexyl]amino}methyl)-6-methylquinolin-4-ol
• Synonyms: 2-({[(1S*,2S*)-2-hydroxycyclohexyl]amino}methyl)-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.321187
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17340945
• LogD (pH = 7.4): 1.8964356
• Log P: 2.7049441
• Molar Refractivity: 82.1029 cm^3
• Polarizability: 33.635418 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: 2.75
• LOG S: -2.63
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3