2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase ID: 579483
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(=C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)11-20-17(22)10-15-18(23)19-8-9-21(15)12-14-6-4-5-7-16(14)24-3/h4-7,15H,1,8-12H2,2-3H3,(H,19,23)(H,20,22)
• InChIKey: FIHMXQGEJNQLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• Synonyms: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-methyl-2-propen-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.122977786
• LogD (pH = 7.4): 0.7784694
• Log P: 0.79846
• Molar Refractivity: 92.5913 cm^3
• Polarizability: 36.0757 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -0.71
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6