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

• ChemBase ID: 403438
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCc1ccccn1
• InChI: InChI=1S/C23H28N4O3/c1-30-21-10-3-2-7-18(21)8-6-15-27-16-14-26-23(29)20(27)17-22(28)25-13-11-19-9-4-5-12-24-19/h2-10,12,20H,11,13-17H2,1H3,(H,25,28)(H,26,29)/b8-6+
• InChIKey: HXJPAGVPYBYCHD-SOFGYWHQSA-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-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-[2-(2-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.75818384
• LogD (pH = 7.4): 1.2483855
• Log P: 1.2590499
• Molar Refractivity: 116.0981 cm^3
• Polarizability: 44.845505 Å^3
• Polar Surface Area: 83.56 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: 2.13
• LOG S: -2.74
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8