2-{4-[3-(furan-2-yl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 517558
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: N1(C(=O)CN(C(=O)c2cc(c3occc3)ccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H17N3O3/c23-14-18-5-1-2-8-19(18)25-11-10-24(15-21(25)26)22(27)17-7-3-6-16(13-17)20-9-4-12-28-20/h1-9,12-13H,10-11,15H2
• InChIKey: MUIFFALSYVQXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(furan-2-yl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[3-(furan-2-yl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[3-(2-furyl)benzoyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4396327
• LogD (pH = 7.4): 2.4396327
• Log P: 2.4396327
• Molar Refractivity: 103.6873 cm^3
• Polarizability: 40.23284 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.77
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 3