4-[2-(3-chlorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 479765
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(Cl)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-14-5-7-17(8-6-14)22-10-9-21(13-19(22)24)18(23)12-15-3-2-4-16(20)11-15/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: PSFSSZNTOBAEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chlorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(3-chlorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[(3-chlorophenyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.973696
• LogD (pH = 7.4): 2.973696
• Log P: 2.973696
• Molar Refractivity: 94.336 cm^3
• Polarizability: 36.27508 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -4.49
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3