N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 422986
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C23H33N5O3/c1-6-27-11-9-24-21(27)15-26(4)22(29)13-19-23(30)25-10-12-28(19)14-18-7-8-20(31-5)17(3)16(18)2/h7-9,11,19H,6,10,12-15H2,1-5H3,(H,25,30)
• InChIKey: BVIQKESPMVNLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 46.17959 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.912844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33543235
• LogD (pH = 7.4): 1.2529393
• Log P: 1.3340213
• Molar Refractivity: 120.6654 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -1.11