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

• ChemBase ID: 659014
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CCn1cccn1
• InChI: InChI=1S/C22H31N5O3/c1-4-25(12-13-27-10-5-8-24-27)21(28)15-19-22(29)23-9-11-26(19)16-18-6-7-20(30-3)17(2)14-18/h5-8,10,14,19H,4,9,11-13,15-16H2,1-3H3,(H,23,29)
• InChIKey: ZKAVWGIMVOZCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.86721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28839257
• LogD (pH = 7.4): 1.1144981
• Log P: 1.1473353
• Molar Refractivity: 126.8255 cm^3
• Polarizability: 44.4925 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -1.91
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7