4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 384148
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: N1(C(=O)CN(Cc2n(ccn2)CC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ccnc1CN1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-21-8-7-19-16(21)12-20-9-10-22(17(23)13-20)11-14-3-5-15(18)6-4-14/h3-8H,2,9-13H2,1H3
• InChIKey: HAUMMDDNVMSHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(1-ethylimidazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• Synonyms: 4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4-fluorobenzyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7058471
• LogD (pH = 7.4): 1.2460618
• Log P: 1.263866
• Molar Refractivity: 87.088 cm^3
• Polarizability: 33.05804 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.44
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5