1-(2-methylphenyl)-4-[4-(propan-2-yl)benzoyl]piperazin-2-one

• ChemBase ID: 321839
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)CN(C(=O)c2ccc(cc2)C(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H24N2O2/c1-15(2)17-8-10-18(11-9-17)21(25)22-12-13-23(20(24)14-22)19-7-5-4-6-16(19)3/h4-11,15H,12-14H2,1-3H3
• InChIKey: YIQVBMYTLKJRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[4-(propan-2-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 4-(4-isopropylbenzoyl)-1-(2-methylphenyl)piperazin-2-one
• Synonyms: 4-(4-isopropylbenzoyl)-1-(2-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290221
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.634495
• LogD (pH = 7.4): 3.634495
• Log P: 3.634495
• Molar Refractivity: 99.6706 cm^3
• Polarizability: 37.79925 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: 2.96
• LOG S: -4.18
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3