2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 384152
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1cn(nc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C21H27N5O3/c1-25-15-16(14-24-25)13-23-20(27)12-18-21(28)22-9-11-26(18)10-5-7-17-6-3-4-8-19(17)29-2/h3-8,14-15,18H,9-13H2,1-2H3,(H,22,28)(H,23,27)/b7-5+
• InChIKey: GMYZVXKEEKGKAW-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.658815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15074912
• LogD (pH = 7.4): 0.57676035
• Log P: 0.5860978
• Molar Refractivity: 122.9812 cm^3
• Polarizability: 42.47929 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.57
• LOG S: -2.39
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7