4-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase ID: 689912
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(n2cncc2)cc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H19N5O/c22-13-17-1-7-20(8-2-17)26-12-11-24(15-21(26)27)14-18-3-5-19(6-4-18)25-10-9-23-16-25/h1-10,16H,11-12,14-15H2
• InChIKey: SHFPJSMGOSGBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(4-{[4-(imidazol-1-yl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• Synonyms: 4-{4-[4-(1H-imidazol-1-yl)benzyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.530949
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9482702
• LogD (pH = 7.4): 2.08383
• Log P: 2.1387296
• Molar Refractivity: 113.7795 cm^3
• Polarizability: 40.042652 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -4.01
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 4