2-(piperidin-3-yl)-1,3-benzothiazole

• ChemBase ID: 306695
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(nc2c(s1)cccc2)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2
• InChIKey: PXPKASSSZWCUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperidin-3-yl)-1,3-benzothiazole
• Synonyms: 2-(3-piperidinyl)-1,3-benzothiazole

Database IDs

• CAS Number: 750640-97-2
• MDL Number: MFCD06337670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6653184
• LogD (pH = 7.4): 0.48684126
• Log P: 2.4960217
• Molar Refractivity: 61.847 cm^3
• Polarizability: 25.566235 Å^3
• Polar Surface Area: 24.92 Å^2