1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 251542
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(nc2c(s1)cccc2)C1CN(C(=O)CCl)CCC1
• Canonical SMILES: ClCC(=O)N1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H15ClN2OS/c15-8-13(18)17-7-3-4-10(9-17)14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2
• InChIKey: BVZLASNMUXIEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chloroethanone
• Synonyms: 2-[1-(chloroacetyl)piperidin-3-yl]-1,3-benzothiazole

Database IDs

• MDL Number: MFCD07850221
• PubChem SID: 164307452
• PubChem CID: 16226894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6432226
• LogD (pH = 7.4): 2.643307
• Log P: 2.643308
• Molar Refractivity: 76.1661 cm^3
• Polarizability: 30.81572 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.09

Product Information

• Purity: 95%