2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-N-ethylacetamide

• ChemBase ID: 646805
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CC(=O)NCC)c1cc(OC)ccc1
• Canonical SMILES: CCNC(=O)CN1CC(=O)N(CC1Cc1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H27N3O3/c1-3-23-21(26)15-24-16-22(27)25(18-10-7-11-20(13-18)28-2)14-19(24)12-17-8-5-4-6-9-17/h4-11,13,19H,3,12,14-16H2,1-2H3,(H,23,26)
• InChIKey: RXQOXCWFIUKWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-N-ethylacetamide
• Synonyms: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxo-1-piperazinyl]-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8125914
• LogD (pH = 7.4): 1.9595156
• Log P: 1.9617506
• Molar Refractivity: 108.55 cm^3
• Polarizability: 42.214993 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.17
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7