2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 524038
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCC=C
• InChI: InChI=1S/C18H25N3O3/c1-3-9-19-17(22)12-16-18(23)20-10-11-21(16)13-14-5-7-15(8-6-14)24-4-2/h3,5-8,16H,1,4,9-13H2,2H3,(H,19,22)(H,20,23)
• InChIKey: ORQUMSSTCPUKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10128921
• LogD (pH = 7.4): 0.882951
• Log P: 0.9119067
• Molar Refractivity: 93.0579 cm^3
• Polarizability: 36.0753 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -1.01
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6