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

• ChemBase ID: 847957
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NC(C)(C)C)cc(c1)OC
• InChI: InChI=1S/C19H29N3O4/c1-19(2,3)21-17(23)11-16-18(24)20-6-7-22(16)12-13-8-14(25-4)10-15(9-13)26-5/h8-10,16H,6-7,11-12H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: OFFSTWGNNIIXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28845263
• LogD (pH = 7.4): 0.71092314
• Log P: 0.7201373
• Molar Refractivity: 99.4154 cm^3
• Polarizability: 38.848183 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.37
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7