3-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanamide

• ChemBase ID: 552899
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC(=O)N
• InChI: InChI=1S/C17H24N4O4/c1-25-14-5-3-2-4-12(14)11-21-9-8-20-17(24)13(21)10-16(23)19-7-6-15(18)22/h2-5,13H,6-11H2,1H3,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: WCPFGRZTMUSGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanamide
• IUPAC Traditional name: 3-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanamide
• Synonyms: N~3~-{[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9202546
• LogD (pH = 7.4): -1.2867913
• Log P: -1.2680976
• Molar Refractivity: 91.7528 cm^3
• Polarizability: 35.730392 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.86
• LOG S: -1.46
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8