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

• ChemBase ID: 575026
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-25-17-8-6-5-7-15(17)13-22-10-9-20-19(24)16(22)11-18(23)21-12-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: DGVMEQIWSMQWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82401615
• LogD (pH = 7.4): 1.408897
• Log P: 1.42496
• Molar Refractivity: 97.6394 cm^3
• Polarizability: 38.158184 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.73
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8