2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase ID: 721403
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C17H26N4O3/c1-13(2)21-9-8-20-17(23)15(21)11-16(22)19-7-4-10-24-14-5-3-6-18-12-14/h3,5-6,12-13,15H,4,7-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: FEVBKKXENJVRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1573963
• LogD (pH = 7.4): -0.66023505
• Log P: -0.48323303
• Molar Refractivity: 90.4989 cm^3
• Polarizability: 35.441463 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: 1.64
• LOG S: -0.67
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7