2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase ID: 618441
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCc1nccnc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C21H25N5O2/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/h1-7,10-11,16,19H,8-9,12-15H2,(H,24,27)(H,25,28)/b7-4+
• InChIKey: XFAPPMRUPNRXOW-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• Synonyms: 2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-[2-(2-pyrazinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49475732
• LogD (pH = 7.4): 0.17798807
• Log P: 0.19904874
• Molar Refractivity: 107.478 cm^3
• Polarizability: 41.43248 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.11
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8