2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide

• ChemBase ID: 747070
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1)C
• InChI: InChI=1S/C17H26N4O3/c1-13(2)12-21-8-6-20-17(23)15(21)10-16(22)19-7-9-24-14-4-3-5-18-11-14/h3-5,11,13,15H,6-10,12H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: VSRADTYCOXZPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[2-(3-pyridinyloxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.064492
• LogD (pH = 7.4): -0.3890993
• Log P: -0.07227258
• Molar Refractivity: 90.2103 cm^3
• Polarizability: 35.44141 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: 1.93
• LOG S: -0.73
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7