methyl 2-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate

• ChemBase ID: 682519
• Molecular Formular: C19H27N3O5
• Molecular Mass: 377.43478
• Monoisotopic Mass: 377.19507098
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CC(=O)OC)C
• InChI: InChI=1S/C19H27N3O5/c1-4-27-16-8-6-5-7-14(16)12-22-10-9-20-19(25)15(22)11-17(23)21(2)13-18(24)26-3/h5-8,15H,4,9-13H2,1-3H3,(H,20,25)
• InChIKey: ZNICTOFUBMQEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63628787
• LogD (pH = 7.4): 0.008838034
• Log P: 0.028210303
• Molar Refractivity: 99.6456 cm^3
• Polarizability: 38.968216 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -1.19
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6