4-{2-oxo-4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 314579
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H18N4O2/c20-13-16-1-4-17(5-2-16)23-12-11-22(14-19(23)25)18(24)6-3-15-7-9-21-10-8-15/h1-2,4-5,7-10H,3,6,11-12,14H2
• InChIKey: FKKTTWDITPMFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-oxo-4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{2-oxo-4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzonitrile
• Synonyms: 4-{2-oxo-4-[3-(4-pyridinyl)propanoyl]-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301007
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82265675
• LogD (pH = 7.4): 0.9374814
• Log P: 0.9392224
• Molar Refractivity: 92.6557 cm^3
• Polarizability: 35.423252 Å^3
• Polar Surface Area: 77.3 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: 1.07
• LOG S: -1.52
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 4