2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 749940
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H29N5O3/c1-3-29-19-7-5-4-6-17(19)15-26-11-9-22-21(28)18(26)12-20(27)25(2)10-8-16-13-23-24-14-16/h4-7,13-14,18H,3,8-12,15H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: DYPZIIPHMFPMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• Synonyms: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07924376
• LogD (pH = 7.4): 0.70348656
• Log P: 0.72165126
• Molar Refractivity: 111.8469 cm^3
• Polarizability: 42.728123 Å^3
• Polar Surface Area: 90.56 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: 1.7
• LOG S: -0.51
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 7