2-phenoxy-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 575302
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)COc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(17-28-20-8-2-1-3-9-20)25-12-5-7-19(16-25)22-24-11-13-26(22)15-18-6-4-10-23-14-18/h1-4,6,8-11,13-14,19H,5,7,12,15-17H2
• InChIKey: IGFJQEADGDNPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-phenoxy-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 3-({2-[1-(phenoxyacetyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580116
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2798266
• LogD (pH = 7.4): 2.065418
• Log P: 2.0946484
• Molar Refractivity: 106.6115 cm^3
• Polarizability: 41.238407 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -1.97
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6