2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-diethylacetamide

• ChemBase ID: 442054
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(CC)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-21(5-2)18(23)13-17-19(24)20-11-12-22(17)14-15-7-9-16(10-8-15)25-6-3/h7-10,17H,4-6,11-14H2,1-3H3,(H,20,24)
• InChIKey: SFDNDEHJLFVBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35390738
• LogD (pH = 7.4): 1.0923827
• Log P: 1.1179489
• Molar Refractivity: 98.2891 cm^3
• Polarizability: 38.157944 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.37
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8