(3S,4R)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 516856
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c(nc2n1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2/c21-16-6-4-14(5-7-16)20-17(24-9-2-1-3-19(24)22-20)11-23-10-8-15(13-25)18(26)12-23/h1-7,9,15,18,25-26H,8,10-13H2/t15-,18-/m1/s1
• InChIKey: POEWOXHSQMCSKO-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2363876
• LogD (pH = 7.4): 0.5949346
• Log P: 1.5420384
• Molar Refractivity: 99.1422 cm^3
• Polarizability: 38.805805 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.0
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 4