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

• ChemBase ID: 730817
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1ccc(cc1)OCC
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)OCC
• InChI: InChI=1S/C17H25N3O3/c1-3-18-16(21)11-15-17(22)19-9-10-20(15)12-13-5-7-14(8-6-13)23-4-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: YUNUMVCGQJIHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24757108
• LogD (pH = 7.4): 0.5104112
• Log P: 0.53746486
• Molar Refractivity: 88.6438 cm^3
• Polarizability: 34.47958 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.09
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7