(3S,4R)-4-(hydroxymethyl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-ol

• ChemBase ID: 581012
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C15H19N3O3/c1-10-3-2-5-17-7-12(16-14(10)17)15(21)18-6-4-11(9-19)13(20)8-18/h2-3,5,7,11,13,19-20H,4,6,8-9H2,1H3/t11-,13-/m1/s1
• InChIKey: FYFUIMZTEZANMQ-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3058854
• LogD (pH = 7.4): -0.29797485
• Log P: -0.29787296
• Molar Refractivity: 79.2824 cm^3
• Polarizability: 29.493145 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.95
• LOG S: -1.81
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2