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

• ChemBase ID: 646493
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NC(C)C
• InChI: InChI=1S/C18H27N3O3/c1-4-24-15-7-5-14(6-8-15)12-21-10-9-19-18(23)16(21)11-17(22)20-13(2)3/h5-8,13,16H,4,9-12H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: LOHRVCYHFHEWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22828132
• LogD (pH = 7.4): 0.93101424
• Log P: 0.9540399
• Molar Refractivity: 93.0626 cm^3
• Polarizability: 36.318413 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: 0.64
• LOG S: -2.18
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7