4-benzoyl-3-benzylpiperazin-2-one

• ChemBase ID: 679608
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N2O2/c21-17-16(13-14-7-3-1-4-8-14)20(12-11-19-17)18(22)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,21)
• InChIKey: BVXBQUQFECJYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-benzylpiperazin-2-one
• IUPAC Traditional name: 4-benzoyl-3-benzylpiperazin-2-one
• Synonyms: 4-benzoyl-3-benzyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2195206
• LogD (pH = 7.4): 2.2195206
• Log P: 2.2195206
• Molar Refractivity: 84.8772 cm^3
• Polarizability: 32.43955 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.85
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3