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

• ChemBase ID: 326305
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-20(2)17(22)13-15-18(23)19-10-12-21(15)11-6-8-14-7-4-5-9-16(14)24-3/h4-9,15H,10-13H2,1-3H3,(H,19,23)/b8-6+
• InChIKey: JGOUYZNFNFBCKM-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12465739
• LogD (pH = 7.4): 0.64444625
• Log P: 0.65744066
• Molar Refractivity: 94.3619 cm^3
• Polarizability: 36.152527 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.85
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6