2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase ID: 666428
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCc1nccnc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C22H27N5O3/c1-30-20-7-3-2-5-17(20)6-4-13-27-14-12-26-22(29)19(27)15-21(28)25-9-8-18-16-23-10-11-24-18/h2-7,10-11,16,19H,8-9,12-15H2,1H3,(H,25,28)(H,26,29)/b6-4+
• InChIKey: APIMIJWMLQWNKP-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41549605
• LogD (pH = 7.4): 0.031296466
• Log P: 0.04137748
• Molar Refractivity: 113.9412 cm^3
• Polarizability: 43.957565 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -2.11
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8