2-(1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase ID: 532013
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(c(cc1)OCC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C19H27N3O3/c1-4-6-15-11-14(7-8-17(15)25-5-2)13-22-10-9-21-19(24)16(22)12-18(23)20-3/h4,7-8,11,16H,1,5-6,9-10,12-13H2,2-3H3,(H,20,23)(H,21,24)
• InChIKey: VNJYRIZOSMCYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• Synonyms: 2-[1-(3-allyl-4-ethoxybenzyl)-3-oxopiperazin-2-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47469988
• LogD (pH = 7.4): 1.2507334
• Log P: 1.2792276
• Molar Refractivity: 98.1825 cm^3
• Polarizability: 37.912174 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: 2.42
• LOG S: -3.79
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8