N-tert-butyl-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 392287
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(C)(C)C)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-24(2,3)26-22(28)16-21-23(29)25-14-15-27(21)17-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: MLKUKEXEQNPDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-tert-butyl-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(tert-butyl)-2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9515025
• LogD (pH = 7.4): 2.5339139
• Log P: 2.822918
• Molar Refractivity: 115.8106 cm^3
• Polarizability: 45.165524 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -4.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7