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

• ChemBase ID: 429123
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1(CC(=O)NCC1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CN1CCNC(=O)C1)NCCCOc1cccnc1
• InChI: InChI=1S/C14H20N4O3/c19-13(10-18-7-6-17-14(20)11-18)16-5-2-8-21-12-3-1-4-15-9-12/h1,3-4,9H,2,5-8,10-11H2,(H,16,19)(H,17,20)
• InChIKey: OFMDDGSBMUWEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8686159
• LogD (pH = 7.4): -1.7078643
• Log P: -1.705585
• Molar Refractivity: 76.8868 cm^3
• Polarizability: 29.937778 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: 0.58
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7