4-phenyl-1-(quinoxaline-5-carbonyl)piperidine-4-carbonitrile

• ChemBase ID: 527206
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c2nccnc2ccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cccc2c1nccn2)c1ccccc1
• InChI: InChI=1S/C21H18N4O/c22-15-21(16-5-2-1-3-6-16)9-13-25(14-10-21)20(26)17-7-4-8-18-19(17)24-12-11-23-18/h1-8,11-12H,9-10,13-14H2
• InChIKey: VWAKGRIXZBONGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(quinoxaline-5-carbonyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-phenyl-1-(quinoxaline-5-carbonyl)piperidine-4-carbonitrile
• Synonyms: 4-phenyl-1-(quinoxalin-5-ylcarbonyl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.417945
• LogD (pH = 7.4): 2.4179485
• Log P: 2.4179485
• Molar Refractivity: 98.2794 cm^3
• Polarizability: 38.65921 Å^3
• Polar Surface Area: 69.88 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: 0.38
• LOG S: -2.29
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 2