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

• ChemBase ID: 487627
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(CNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O2/c1-18(2)16-26-23(28)15-22-24(29)25-13-14-27(22)17-21(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: HTRJABXFMDEEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0470914
• LogD (pH = 7.4): 2.673638
• Log P: 3.0132613
• Molar Refractivity: 115.7492 cm^3
• Polarizability: 45.165524 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: 2.52
• LOG S: -4.22
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8