2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-ethylacetamide

• ChemBase ID: 609836
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-23-21(26)15-20-22(27)24-13-14-25(20)16-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: OVCBFVUOMONCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15959632
• LogD (pH = 7.4): 1.7861396
• Log P: 2.125766
• Molar Refractivity: 106.7536 cm^3
• Polarizability: 41.477642 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: 1.64
• LOG S: -3.27
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7