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

• ChemBase ID: 826989
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)11-21-17(23)10-15-19(24)20-8-9-22(15)12-14-6-5-7-16(25-3)18(14)26-4/h5-7,13,15H,8-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: JJXLRSWPSFDXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0322075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.496581
• LogD (pH = 7.4): 0.90184814
• Log P: 0.91048086
• Molar Refractivity: 99.354 cm^3
• Polarizability: 38.84987 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: 0.46
• LOG S: -2.24
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8