2-[4-(morpholine-4-carbonyl)pyridin-2-yl]benzonitrile

• ChemBase ID: 512977
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: C(=O)(N1CCOCC1)c1cc(c2c(C#N)cccc2)ncc1
• Canonical SMILES: N#Cc1ccccc1c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H15N3O2/c18-12-14-3-1-2-4-15(14)16-11-13(5-6-19-16)17(21)20-7-9-22-10-8-20/h1-6,11H,7-10H2
• InChIKey: ZGDKOPLGOWUAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(morpholine-4-carbonyl)pyridin-2-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(morpholine-4-carbonyl)pyridin-2-yl]benzonitrile
• Synonyms: 2-[4-(morpholin-4-ylcarbonyl)pyridin-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7242262
• LogD (pH = 7.4): 1.7242371
• Log P: 1.7242372
• Molar Refractivity: 82.3332 cm^3
• Polarizability: 32.376755 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.21
• LOG S: -2.73
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 2