N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 721950
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(CCOc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)14-24-9-8-22-21(26)18(24)13-20(25)23(5)10-11-27-19-12-16(3)6-7-17(19)4/h6-7,12,15,18H,8-11,13-14H2,1-5H3,(H,22,26)
• InChIKey: UQWAVLLPIMOFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47798145
• LogD (pH = 7.4): 2.0827565
• Log P: 2.3959186
• Molar Refractivity: 107.3463 cm^3
• Polarizability: 41.69041 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.53
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8