3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase ID: 526208
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-15-7-5-6-10-17(15)23-19(25)14-20(26)24-12-11-22-21(27)18(24)13-16-8-3-2-4-9-16/h2-10,18H,11-14H2,1H3,(H,22,27)(H,23,25)
• InChIKey: MERZCCBQDOXSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
• Synonyms: 3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.034713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.205298
• LogD (pH = 7.4): 2.205297
• Log P: 2.205298
• Molar Refractivity: 103.8693 cm^3
• Polarizability: 39.307587 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.97
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5