2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide

• ChemBase ID: 410405
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-17-5-2-4-16(12-17)15-25-10-8-24-21(27)19(25)13-20(26)23-9-11-29-18-6-3-7-22-14-18/h2-7,12,14,19H,8-11,13,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ABCYNOXLDXYCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• Synonyms: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyloxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700652
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.58031994
• LogD (pH = 7.4): 0.22388205
• Log P: 0.2502261
• Molar Refractivity: 107.5419 cm^3
• Polarizability: 42.023457 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -1.08
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8