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

• ChemBase ID: 115978
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: c1(nc2c(s1)cccc2)OC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Oc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H14N2OS/c1-2-4-11-10(3-1)14-12(16-11)15-9-5-7-13-8-6-9/h1-4,9,13H,5-8H2
• InChIKey: NHNWZAYGGKJMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16736290
• PubChem SID: 162100810
• PubChem CID: 45786765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92358124
• LogD (pH = 7.4): -0.07916134
• Log P: 2.2838087
• Molar Refractivity: 63.2216 cm^3
• Polarizability: 26.319998 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.539

Product Information

• Purity: 95%