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

• ChemBase ID: 581505
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)COc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-15(2)22-12-10-20-19(22)16-7-6-11-21(13-16)18(23)14-24-17-8-4-3-5-9-17/h3-5,8-10,12,15-16H,6-7,11,13-14H2,1-2H3
• InChIKey: FQQIZIGWSSYFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-(phenoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580116
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.706149
• LogD (pH = 7.4): 2.33382
• Log P: 2.3612309
• Molar Refractivity: 93.3232 cm^3
• Polarizability: 36.22545 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.42
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5