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

• ChemBase ID: 342803
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1ncccc1C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1ncccc1C
• InChI: InChI=1S/C23H28N4O3/c1-17-7-5-11-24-19(17)16-26-22(28)15-20-23(29)25-12-14-27(20)13-6-9-18-8-3-4-10-21(18)30-2/h3-11,20H,12-16H2,1-2H3,(H,25,29)(H,26,28)/b9-6+
• InChIKey: JCSJFVZBBVZQTO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7799425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0493094
• LogD (pH = 7.4): 1.5252736
• Log P: 1.5354586
• Molar Refractivity: 116.4399 cm^3
• Polarizability: 44.76761 Å^3
• Polar Surface Area: 83.56 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: 2.4
• LOG S: -2.59
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7