4-[4-(3-hydroxy-2-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 507053
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H17N3O3/c1-13-16(3-2-4-17(13)23)19(25)21-9-10-22(18(24)12-21)15-7-5-14(11-20)6-8-15/h2-8,23H,9-10,12H2,1H3
• InChIKey: OLTOSJPFKSAIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-hydroxy-2-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(3-hydroxy-2-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 4-[4-(3-hydroxy-2-methylbenzoyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.275521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9419444
• LogD (pH = 7.4): 1.9363053
• Log P: 1.9420168
• Molar Refractivity: 93.1823 cm^3
• Polarizability: 34.802975 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: 1.16
• LOG S: -2.32
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2