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

• ChemBase ID: 831638
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C17H23N3O3/c1-18-16(21)12-14-17(22)19-9-11-20(14)10-5-7-13-6-3-4-8-15(13)23-2/h3-8,14H,9-12H2,1-2H3,(H,18,21)(H,19,22)/b7-5+
• InChIKey: HORHOWMMQWZYJM-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06455084
• LogD (pH = 7.4): 0.42215484
• Log P: 0.4337646
• Molar Refractivity: 89.4652 cm^3
• Polarizability: 34.31294 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6