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

• ChemBase ID: 477350
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCCOC(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)23-9-4-6-18-16(21)11-15-17(22)19-7-8-20(15)12-14-5-3-10-24-14/h3,5,10,13,15H,4,6-9,11-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: AFDHOEXBWBPAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(3-isopropoxypropyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3555722
• LogD (pH = 7.4): 0.62972623
• Log P: 0.6807688
• Molar Refractivity: 94.6496 cm^3
• Polarizability: 36.861122 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -1.58
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8