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

• ChemBase ID: 337232
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(Cl)ccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-2-29-19-8-6-16(7-9-19)15-26-11-10-24-22(28)20(26)13-21(27)25-14-17-4-3-5-18(23)12-17/h3-9,12,20H,2,10-11,13-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: BDQDKDCFPFMKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7182896
• LogD (pH = 7.4): 2.4816706
• Log P: 2.5091746
• Molar Refractivity: 113.3126 cm^3
• Polarizability: 44.093945 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: 3.98
• LOG S: -2.85
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6