2-[4-(6-methylpyridine-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 675049
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: N1(C(=O)CN(C(=O)c2nc(ccc2)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H16N4O2/c1-13-5-4-7-15(20-13)18(24)21-9-10-22(17(23)12-21)16-8-3-2-6-14(16)11-19/h2-8H,9-10,12H2,1H3
• InChIKey: QRTHUGGGWILTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-methylpyridine-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(6-methylpyridine-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-{4-[(6-methyl-2-pyridinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.257916
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0316248
• LogD (pH = 7.4): 1.0317078
• Log P: 1.0317088
• Molar Refractivity: 88.2228 cm^3
• Polarizability: 33.305862 Å^3
• Polar Surface Area: 77.3 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: -2.13
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 2