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

• ChemBase ID: 837949
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C16H23N3O3/c1-3-22-14-7-5-4-6-12(14)11-19-9-8-18-16(21)13(19)10-15(20)17-2/h4-7,13H,3,8-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: QGXBTEVZHPFWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46943855
• LogD (pH = 7.4): 0.16207556
• Log P: 0.18065688
• Molar Refractivity: 83.8952 cm^3
• Polarizability: 32.641785 Å^3
• Polar Surface Area: 70.67 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: -0.24
• LOG S: -2.53
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6