2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 360004
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H31N5O3/c1-16-11-17(5-6-20(16)30-4)15-27-10-8-23-22(29)19(27)12-21(28)25(2)9-7-18-13-24-26(3)14-18/h5-6,11,13-14,19H,7-10,12,15H2,1-4H3,(H,23,29)
• InChIKey: PSCRMGHTPQQQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09333503
• LogD (pH = 7.4): 0.9646664
• Log P: 1.0019407
• Molar Refractivity: 127.3555 cm^3
• Polarizability: 44.41156 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -2.01
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7