1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 320506
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n12c(nc(c1)CCC(=O)N1CC(Cc3cc(CO)ccc3)CC1)cccc2
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-16-19-5-3-4-17(13-19)12-18-9-11-25(14-18)22(27)8-7-20-15-24-10-2-1-6-21(24)23-20/h1-6,10,13,15,18,26H,7-9,11-12,14,16H2
• InChIKey: GUWKMKKGJLFYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: (3-{[1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.198608
• LogD (pH = 7.4): 1.9106131
• Log P: 1.9379851
• Molar Refractivity: 106.5613 cm^3
• Polarizability: 40.54498 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.87
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 6