4-[4-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 512880
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: N1(C(=O)c2ncccc2O)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H16N4O3/c1-12-10-22(14-6-4-13(9-19)5-7-14)16(24)11-21(12)18(25)17-15(23)3-2-8-20-17/h2-8,12,23H,10-11H2,1H3
• InChIKey: NVZMSBKQQNMMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 4-{4-[(3-hydroxy-2-pyridinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.511382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6591874
• LogD (pH = 7.4): 1.4218606
• Log P: 1.6633483
• Molar Refractivity: 90.031 cm^3
• Polarizability: 34.012535 Å^3
• Polar Surface Area: 97.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.04
• Polar Surface Area: 97.53 Å^2
• Rotatable Bonds: 2