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

• ChemBase ID: 738482
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-2-28-17-6-4-16(5-7-17)15-24-12-9-22-20(27)18(24)14-19(26)21-10-13-25-11-3-8-23-25/h3-8,11,18H,2,9-10,12-15H2,1H3,(H,21,26)(H,22,27)
• InChIKey: WTENCQZYSNVMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.675666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37493107
• LogD (pH = 7.4): 0.38317776
• Log P: 0.4102378
• Molar Refractivity: 116.8876 cm^3
• Polarizability: 40.891594 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -1.68
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7