(3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)piperidine-3,4-diol

• ChemBase ID: 792185
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C17H20N2O3/c1-10-3-4-14-12(7-10)13(8-11(2)18-14)17(22)19-6-5-15(20)16(21)9-19/h3-4,7-8,15-16,20-21H,5-6,9H2,1-2H3/t15-,16-/m0/s1
• InChIKey: JYWHNVPERQUSEV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[(2,6-dimethylquinolin-4-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.696362
• LogD (pH = 7.4): 0.70138466
• Log P: 0.7014494
• Molar Refractivity: 83.3052 cm^3
• Polarizability: 33.02018 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -2.95
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1