2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide

• ChemBase ID: 571835
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C16H23N3O3/c1-18(2)15(20)10-13-16(21)17-8-9-19(13)11-12-6-4-5-7-14(12)22-3/h4-7,13H,8-11H2,1-3H3,(H,17,21)
• InChIKey: JCQUIVWGZURWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6926162
• LogD (pH = 7.4): 0.023570223
• Log P: 0.047524985
• Molar Refractivity: 84.0433 cm^3
• Polarizability: 32.64194 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.84
• LOG S: -2.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5