N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 356828
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)OC)OC)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C24H31N3O5/c1-4-32-19-7-5-17(6-8-19)16-27-10-9-25-24(29)22(27)14-23(28)26-15-18-11-20(30-2)13-21(12-18)31-3/h5-8,11-13,22H,4,9-10,14-16H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: BYQZWNZZKGAQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(3,5-dimethoxybenzyl)-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8059179
• LogD (pH = 7.4): 1.5628082
• Log P: 1.5897875
• Molar Refractivity: 121.4342 cm^3
• Polarizability: 47.268764 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.28
• LOG S: -2.07
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6