4-methyl-2-(piperidin-4-yloxy)-1,3-benzothiazole

• ChemBase ID: 115983
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: c1(nc2c(s1)cccc2C)OC1CCNCC1
• Canonical SMILES: Cc1cccc2c1nc(s2)OC1CCNCC1
• InChI: InChI=1S/C13H16N2OS/c1-9-3-2-4-11-12(9)15-13(17-11)16-10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3
• InChIKey: OOIGZBHIFOCXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperidin-4-yloxy)-1,3-benzothiazole
• IUPAC Traditional name: 4-methyl-2-(piperidin-4-yloxy)-1,3-benzothiazole
• Synonyms: 4-methyl-2-(piperidin-4-yloxy)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD21091771
• PubChem SID: 162100744
• PubChem CID: 52903657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41016078
• LogD (pH = 7.4): 0.43426004
• Log P: 2.79723
• Molar Refractivity: 68.2628 cm^3
• Polarizability: 28.082184 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.835

Product Information

• Purity: 95%