4-{[6-(piperazin-1-yl)pyridin-3-yl]sulfonyl}morpholine

• ChemBase ID: 252497
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S(=O)(=O)(N1CCOCC1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(nc1)N1CCNCC1)N1CCOCC1
• InChI: InChI=1S/C13H20N4O3S/c18-21(19,17-7-9-20-10-8-17)12-1-2-13(15-11-12)16-5-3-14-4-6-16/h1-2,11,14H,3-10H2
• InChIKey: BSOKWMHJZRJOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(piperazin-1-yl)pyridin-3-yl]sulfonyl}morpholine
• IUPAC Traditional name: 4-[6-(piperazin-1-yl)pyridin-3-ylsulfonyl]morpholine
• Synonyms: 4-[(6-piperazin-1-ylpyridin-3-yl)sulfonyl]morpholine

Database IDs

• MDL Number: MFCD08444356
• PubChem SID: 164308407
• PubChem CID: 16227250

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1858652
• LogD (pH = 7.4): -1.6020063
• Log P: -0.24297114
• Molar Refractivity: 80.4244 cm^3
• Polarizability: 31.398605 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.574

Product Information

• Purity: 95%