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

• ChemBase ID: 539550
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccccc1)(C)C)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NC(c1ccccc1)(C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)13-22-11-10-20-18(24)16(22)12-17(23)21-19(3,4)15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: POEYCPFSZUDMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2157545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18386856
• LogD (pH = 7.4): 1.6952341
• Log P: 1.9229751
• Molar Refractivity: 95.4846 cm^3
• Polarizability: 37.479183 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.97
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6