4-(3-acetylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 848480
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H22N2O4/c1-15(24)17-6-4-7-18(12-17)21(26)23-10-9-22(20(25)14-23)13-16-5-3-8-19(11-16)27-2/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: WVRSCJZJTZWILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-acetylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(3-acetylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(3-acetylbenzoyl)-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.881553
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3425554
• LogD (pH = 7.4): 1.3425555
• Log P: 1.3425555
• Molar Refractivity: 102.1396 cm^3
• Polarizability: 38.70089 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.52
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5