1-[(4-methoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-2-one

• ChemBase ID: 324712
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(ccn1)C(C)C)CN1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-15(2)23-9-8-20-18(23)13-21-10-11-22(19(24)14-21)12-16-4-6-17(25-3)7-5-16/h4-9,15H,10-14H2,1-3H3
• InChIKey: WCRGHAQXBURICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-[(1-isopropylimidazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83307266
• LogD (pH = 7.4): 1.363123
• Log P: 1.3800678
• Molar Refractivity: 97.7536 cm^3
• Polarizability: 37.74771 Å^3
• Polar Surface Area: 50.6 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: 2.06
• LOG S: -3.46
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6