4,7-dimethyl-2-(piperidin-4-yloxy)-1,3-benzothiazole

• ChemBase ID: 115976
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: c1(nc2c(s1)c(ccc2C)C)OC1CCNCC1
• Canonical SMILES: Cc1ccc(c2c1sc(n2)OC1CCNCC1)C
• InChI: InChI=1S/C14H18N2OS/c1-9-3-4-10(2)13-12(9)16-14(18-13)17-11-5-7-15-8-6-11/h3-4,11,15H,5-8H2,1-2H3
• InChIKey: WVYIBKHGYQUFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-(piperidin-4-yloxy)-1,3-benzothiazole
• IUPAC Traditional name: 4,7-dimethyl-2-(piperidin-4-yloxy)-1,3-benzothiazole
• Synonyms: 4,7-dimethyl-2-(piperidin-4-yloxy)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD21091768
• PubChem SID: 162101052
• PubChem CID: 52903648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.103255674
• LogD (pH = 7.4): 0.94768137
• Log P: 3.3106515
• Molar Refractivity: 73.304 cm^3
• Polarizability: 29.846497 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.131

Product Information

• Purity: 95%