2-(piperidin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 240653
• Molecular Formular: C12H18N2S
• Molecular Mass: 222.34972
• Monoisotopic Mass: 222.11906959
• SMILES: c1(nc2c(s1)CCCC2)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C12H18N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h9,13H,1-8H2
• InChIKey: YCLWGQNLLSBAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperidin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-(piperidin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09891531
• PubChem SID: 164296563
• PubChem CID: 24261810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72109663
• LogD (pH = 7.4): 0.24629007
• Log P: 2.4731982
• Molar Refractivity: 62.9812 cm^3
• Polarizability: 24.496748 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.409

Product Information

• Purity: 95%