4-(1H-imidazol-4-ylmethyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase ID: 836370
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N1(C(=O)CN(Cc2nc[nH]c2)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H20N4O/c25-20-14-23(13-17-12-21-15-22-17)10-11-24(20)19-9-5-4-8-18(19)16-6-2-1-3-7-16/h1-9,12,15H,10-11,13-14H2,(H,21,22)
• InChIKey: VGAAMCMHPFUUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-4-ylmethyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1H-imidazol-4-ylmethyl)-1-(2-phenylphenyl)piperazin-2-one
• Synonyms: 1-(2-biphenylyl)-4-(1H-imidazol-4-ylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4490836
• LogD (pH = 7.4): 2.10069
• Log P: 2.1296961
• Molar Refractivity: 97.6783 cm^3
• Polarizability: 38.92136 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.33
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4