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

• ChemBase ID: 719400
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NC(c1ccccc1)(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NC(c1ccccc1)(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)10-12-23-13-11-21-19(25)17(23)14-18(24)22-20(3,4)16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: LKDXNPPLXSWQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4945186
• LogD (pH = 7.4): 2.0372488
• Log P: 2.28959
• Molar Refractivity: 100.1626 cm^3
• Polarizability: 39.321743 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: 2.11
• LOG S: -3.52
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7