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

• ChemBase ID: 115979
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc2c(s1)cccc2OC)OC1CCNCC1
• Canonical SMILES: COc1cccc2c1nc(s2)OC1CCNCC1
• InChI: InChI=1S/C13H16N2O2S/c1-16-10-3-2-4-11-12(10)15-13(18-11)17-9-5-7-14-8-6-9/h2-4,9,14H,5-8H2,1H3
• InChIKey: WTKIBEZBKCCNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091770
• PubChem SID: 162101481
• PubChem CID: 52903652

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0812517
• LogD (pH = 7.4): -0.2368326
• Log P: 2.1261375
• Molar Refractivity: 69.6848 cm^3
• Polarizability: 28.833836 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.493

Product Information

• Purity: 95%