1-phenyl-4-(3-phenylbutanoyl)piperazin-2-one

• ChemBase ID: 553274
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)CN(C(=O)CC(c2ccccc2)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)CC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-16(17-8-4-2-5-9-17)14-19(23)21-12-13-22(20(24)15-21)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3
• InChIKey: FZOJBCOIJYJUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(3-phenylbutanoyl)piperazin-2-one
• IUPAC Traditional name: 1-phenyl-4-(3-phenylbutanoyl)piperazin-2-one
• Synonyms: 1-phenyl-4-(3-phenylbutanoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302894
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5878177
• LogD (pH = 7.4): 2.5878177
• Log P: 2.5878177
• Molar Refractivity: 93.6396 cm^3
• Polarizability: 36.332767 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -4.13
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4