4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 500643
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C19H17N3O3/c1-13-2-7-17(23)16(10-13)19(25)21-8-9-22(18(24)12-21)15-5-3-14(11-20)4-6-15/h2-7,10,23H,8-9,12H2,1H3
• InChIKey: XGPYWBRXNKKDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.523055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.591608
• LogD (pH = 7.4): 2.5606987
• Log P: 2.592017
• Molar Refractivity: 93.1823 cm^3
• Polarizability: 34.802704 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.62
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2