2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 578111
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N
• InChI: InChI=1S/C15H21N3O3/c1-2-21-13-6-4-3-5-11(13)10-18-8-7-17-15(20)12(18)9-14(16)19/h3-6,12H,2,7-10H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: WSGDSEKWPOBVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66455555
• LogD (pH = 7.4): -0.060105577
• Log P: -0.043019194
• Molar Refractivity: 78.9985 cm^3
• Polarizability: 30.804674 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.8
• LOG S: -1.95
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6