2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase ID: 402593
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C23H30N4O4/c1-2-30-19-8-6-18(7-9-19)17-27-13-12-26-23(29)21(27)15-22(28)25-11-4-14-31-20-5-3-10-24-16-20/h3,5-10,16,21H,2,4,11-15,17H2,1H3,(H,25,28)(H,26,29)
• InChIKey: SSEKDAVXBHDYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759548
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18790038
• LogD (pH = 7.4): 0.63896483
• Log P: 0.6669938
• Molar Refractivity: 117.1559 cm^3
• Polarizability: 45.69889 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.91
• LOG S: -1.96
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 9