2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 350739
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N
• InChI: InChI=1S/C15H21N3O3/c1-10-7-11(3-4-13(10)21-2)9-18-6-5-17-15(20)12(18)8-14(16)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: HAMZIXJQJAPHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79314816
• LogD (pH = 7.4): 0.07648629
• Log P: 0.11359424
• Molar Refractivity: 79.2911 cm^3
• Polarizability: 30.73004 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.87
• LOG S: -1.89
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5