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

• ChemBase ID: 491726
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(c1ccccc1)c1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O2/c1-18(2)17-27-14-13-25-24(29)22(27)15-23(28)26-16-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: XGVZLSLEOGAXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0903217
• LogD (pH = 7.4): 2.6974328
• Log P: 3.0132613
• Molar Refractivity: 115.7492 cm^3
• Polarizability: 45.243702 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.23
• LOG S: -3.8
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7