N-tert-butyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 846233
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-13-10-14(6-7-16(13)25-5)12-22-9-8-20-18(24)15(22)11-17(23)21-19(2,3)4/h6-7,10,15H,8-9,11-12H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: HYOWFPDYRWRSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-tert-butyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(tert-butyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6272264
• LogD (pH = 7.4): 1.3656673
• Log P: 1.39123
• Molar Refractivity: 97.9934 cm^3
• Polarizability: 38.082508 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.52
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6