1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 785521
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n12c(nc(c1)CCC(=O)N1C[C@@H]([C@](CC1)(O)C)O)cccc2
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H21N3O3/c1-16(22)7-9-19(11-13(16)20)15(21)6-5-12-10-18-8-3-2-4-14(18)17-12/h2-4,8,10,13,20,22H,5-7,9,11H2,1H3/t13-,16-/m0/s1
• InChIKey: COZALXJWGPJONN-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: (3S*,4S*)-1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4748436
• LogD (pH = 7.4): -0.76283884
• Log P: -0.73546654
• Molar Refractivity: 82.4964 cm^3
• Polarizability: 31.602436 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -1.75
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 3