4-(2-methylpropanoyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase ID: 544799
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)CN(C(=O)C(C)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)C(=O)C(C)C
• InChI: InChI=1S/C20H22N2O2/c1-15(2)20(24)21-12-13-22(19(23)14-21)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: NZLWXGZWBGGEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropanoyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-methylpropanoyl)-1-(2-phenylphenyl)piperazin-2-one
• Synonyms: 1-(2-biphenylyl)-4-isobutyryl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9126375
• LogD (pH = 7.4): 2.9126377
• Log P: 2.9126377
• Molar Refractivity: 94.1057 cm^3
• Polarizability: 37.710003 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: 3.09
• LOG S: -4.19
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3