4-(4-chlorobenzoyl)-1-phenylpiperazin-2-one

• ChemBase ID: 569492
• Molecular Formular: C17H15ClN2O2
• Molecular Mass: 314.7662
• Monoisotopic Mass: 314.08220541
• SMILES: N1(C(=O)c2ccc(cc2)Cl)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C17H15ClN2O2/c18-14-8-6-13(7-9-14)17(22)19-10-11-20(16(21)12-19)15-4-2-1-3-5-15/h1-9H,10-12H2
• InChIKey: BTOXTDWMWUAFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(4-chlorobenzoyl)-1-phenylpiperazin-2-one
• Synonyms: 4-(4-chlorobenzoyl)-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.291838
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4801092
• LogD (pH = 7.4): 2.4801092
• Log P: 2.4801092
• Molar Refractivity: 85.2434 cm^3
• Polarizability: 32.467503 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 1.93
• LOG S: -3.14