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

• ChemBase ID: 698537
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(ccc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H22N2O2/c1-15-6-8-18(9-7-15)22-11-10-21(14-20(22)24)19(23)13-17-5-3-4-16(2)12-17/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: WSQRTCRITGBHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8830726
• LogD (pH = 7.4): 2.8830726
• Log P: 2.8830726
• Molar Refractivity: 94.5724 cm^3
• Polarizability: 36.175335 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: 3.14
• LOG S: -4.23
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3