N-(2-methylbutan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 759186
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)CC1N(CCNC1=O)CCc1ccccc1)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-19(2,3)21-17(23)14-16-18(24)20-11-13-22(16)12-10-15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: SOGAHEBMFPMCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylbutan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2-methylbutan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-(1,1-dimethylpropyl)-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59032285
• LogD (pH = 7.4): 1.7618245
• Log P: 1.8466635
• Molar Refractivity: 95.768 cm^3
• Polarizability: 37.405495 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: 1.44
• LOG S: -2.85
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7