4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1-phenylpiperazin-2-one

• ChemBase ID: 317034
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(cc1)OCCn1cncc1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C22H24N4O2/c27-22-17-25(12-13-26(22)20-4-2-1-3-5-20)16-19-6-8-21(9-7-19)28-15-14-24-11-10-23-18-24/h1-11,18H,12-17H2
• InChIKey: XAFLTGGIPPUNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-1-phenylpiperazin-2-one
• Synonyms: 4-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.532862
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2209849
• LogD (pH = 7.4): 2.1900444
• Log P: 2.2687247
• Molar Refractivity: 108.5132 cm^3
• Polarizability: 41.808685 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.75
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7