2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(3,5-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 479189
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C22H27N3O4/c1-28-18-10-17(11-19(12-18)29-2)14-24-21(26)13-20-22(27)23-8-9-25(20)15-16-6-4-3-5-7-16/h3-7,10-12,20H,8-9,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: JDOKAUGYEHSOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23869956
• LogD (pH = 7.4): 1.323657
• Log P: 1.3906507
• Molar Refractivity: 110.2224 cm^3
• Polarizability: 42.903164 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: 2.83
• LOG S: -1.62
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6