2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide

• ChemBase ID: 623777
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1c(cc(cc1C)C)C)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCOc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-14(2)13-24-8-6-23-21(26)18(24)12-19(25)22-7-9-27-20-16(4)10-15(3)11-17(20)5/h10-11,14,18H,6-9,12-13H2,1-5H3,(H,22,25)(H,23,26)
• InChIKey: JYTTVLVSIREHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[2-(mesityloxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76272583
• LogD (pH = 7.4): 2.3698194
• Log P: 2.685664
• Molar Refractivity: 107.4908 cm^3
• Polarizability: 41.614216 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.98
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8