2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase ID: 736372
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCc1nccnc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCc1nccnc1
• InChI: InChI=1S/C21H27N5O2/c27-20(24-9-8-18-16-22-10-11-23-18)15-19-21(28)25-12-14-26(19)13-4-7-17-5-2-1-3-6-17/h1-3,5-6,10-11,16,19H,4,7-9,12-15H2,(H,24,27)(H,25,28)
• InChIKey: PXKSCPJBIBJVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]acetamide
• Synonyms: 2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[2-(2-pyrazinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2653755
• LogD (pH = 7.4): 0.15198308
• Log P: 0.32236293
• Molar Refractivity: 106.5154 cm^3
• Polarizability: 41.526073 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.11
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9