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

• ChemBase ID: 317804
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCOc1cccnc1
• InChI: InChI=1S/C20H23FN4O3/c21-16-4-1-3-15(11-16)14-25-9-7-24-20(27)18(25)12-19(26)23-8-10-28-17-5-2-6-22-13-17/h1-6,11,13,18H,7-10,12,14H2,(H,23,26)(H,24,27)
• InChIKey: BXYJFLZOFIAJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1322775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03017085
• LogD (pH = 7.4): 0.5374917
• Log P: 0.5505993
• Molar Refractivity: 101.2951 cm^3
• Polarizability: 39.19087 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -1.56
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8