(3S,4S)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-methylpiperidine-3,4-diol

• ChemBase ID: 575695
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cn2c(ncc2)cc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C14H17N3O3/c1-14(20)4-6-17(9-11(14)18)13(19)10-2-3-12-15-5-7-16(12)8-10/h2-3,5,7-8,11,18,20H,4,6,9H2,1H3/t11-,14-/m0/s1
• InChIKey: GCKPDBYIVVDJIK-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6613971
• LogD (pH = 7.4): -1.0585192
• Log P: -1.0341166
• Molar Refractivity: 74.2678 cm^3
• Polarizability: 27.729483 Å^3
• Polar Surface Area: 78.07 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: -1.0
• LOG S: -1.66
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1