4-(2-oxo-1,2-dihydropyridin-4-yl)-2,2-diphenylbutanenitrile

• ChemBase ID: 688488
• Molecular Formular: C21H18N2O
• Molecular Mass: 314.38042
• Monoisotopic Mass: 314.14191321
• SMILES: C(C#N)(CCc1cc(=O)[nH]cc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCc1cc[nH]c(=O)c1
• InChI: InChI=1S/C21H18N2O/c22-16-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)13-11-17-12-14-23-20(24)15-17/h1-10,12,14-15H,11,13H2,(H,23,24)
• InChIKey: ASWYXTZCLWOXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,2-dihydropyridin-4-yl)-2,2-diphenylbutanenitrile
• IUPAC Traditional name: 4-(2-oxo-1H-pyridin-4-yl)-2,2-diphenylbutanenitrile
• Synonyms: 4-(2-oxo-1,2-dihydropyridin-4-yl)-2,2-diphenylbutanenitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6982446
• LogD (pH = 7.4): 3.6982245
• Log P: 3.6982448
• Molar Refractivity: 106.5349 cm^3
• Polarizability: 36.355896 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -4.46
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 5