2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-methylacetamide

• ChemBase ID: 821545
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CC)C
• InChI: InChI=1S/C18H27N3O3/c1-4-20(3)17(22)12-15-18(23)19-10-11-21(15)13-14-8-6-7-9-16(14)24-5-2/h6-9,15H,4-5,10-13H2,1-3H3,(H,19,23)
• InChIKey: JDHXXZSBABDADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.212529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11887459
• LogD (pH = 7.4): 0.7429798
• Log P: 0.7611409
• Molar Refractivity: 93.5405 cm^3
• Polarizability: 36.31865 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: 0.05
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4