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

• ChemBase ID: 861839
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C2CN(C(=O)COc3c(c(ccc3)C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-22-12-10-21-20(22)17-8-6-11-23(13-17)19(24)14-25-18-9-5-7-15(2)16(18)3/h5,7,9-10,12,17H,4,6,8,11,13-14H2,1-3H3
• InChIKey: AZZGAZMMTIIXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.579649
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3026779
• LogD (pH = 7.4): 2.942447
• Log P: 2.9714985
• Molar Refractivity: 98.9868 cm^3
• Polarizability: 37.913612 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: 2.72
• LOG S: -4.01
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5