2-(benzyloxy)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 555356
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C2CN(C(=O)COCc3ccccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-21-12-10-20-19(21)17-9-6-11-22(13-17)18(23)15-24-14-16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,2,6,9,11,13-15H2,1H3
• InChIKey: WBENTPJDBKWQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(benzyloxy)acetyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.801434
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.309283
• LogD (pH = 7.4): 1.9490521
• Log P: 1.9781038
• Molar Refractivity: 94.0083 cm^3
• Polarizability: 36.23661 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -3.72
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6