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

• ChemBase ID: 702091
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-28-19-9-8-17(12-20(19)29-2)15-25-11-10-23-22(27)18(25)13-21(26)24-14-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: VJZRWFQGFPRUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8733011
• LogD (pH = 7.4): 1.3782883
• Log P: 1.3906507
• Molar Refractivity: 110.2224 cm^3
• Polarizability: 42.904636 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.81
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8