2-phenoxy-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 579743
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2ccccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)COc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(17-28-20-6-2-1-3-7-20)25-12-8-19(9-13-25)22-24-11-14-26(22)16-18-5-4-10-23-15-18/h1-7,10-11,14-15,19H,8-9,12-13,16-17H2
• InChIKey: DZTKXLNCIABQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-phenoxy-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 3-({2-[1-(phenoxyacetyl)-4-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586283
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1099772
• LogD (pH = 7.4): 1.907908
• Log P: 1.938741
• Molar Refractivity: 106.7655 cm^3
• Polarizability: 41.238495 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: 1.5
• LOG S: -1.93
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6