2-{4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 318526
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(C(=O)N2CCN(c3c(C#N)cccc3)CC2)C)C(=O)CCC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H22N4O2/c1-14(22-8-4-7-17(22)23)18(24)21-11-9-20(10-12-21)16-6-3-2-5-15(16)13-19/h2-3,5-6,14H,4,7-12H2,1H3
• InChIKey: SIVJUKVGBVWEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9255566
• LogD (pH = 7.4): 0.92555976
• Log P: 0.9255598
• Molar Refractivity: 91.6189 cm^3
• Polarizability: 34.529434 Å^3
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.44
• LOG S: -2.22
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 3