4-{4-[4-(2-methylpropyl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 699122
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C22H23N3O2/c1-16(2)13-17-3-7-19(8-4-17)22(27)24-11-12-25(21(26)15-24)20-9-5-18(14-23)6-10-20/h3-10,16H,11-13,15H2,1-2H3
• InChIKey: REMIRDWPEJXARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(2-methylpropyl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[4-(2-methylpropyl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 4-[4-(4-isobutylbenzoyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289947
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4217386
• LogD (pH = 7.4): 3.4217386
• Log P: 3.4217386
• Molar Refractivity: 104.952 cm^3
• Polarizability: 39.703583 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.59
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 4