4-benzyl-1-(4-chloro-1,2,5-thiadiazol-3-yl)piperidine

• ChemBase ID: 124045
• Molecular Formular: C14H16ClN3S
• Molecular Mass: 293.81494
• Monoisotopic Mass: 293.07534621
• SMILES: c1(c(nsn1)Cl)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: Clc1nsnc1N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H16ClN3S/c15-13-14(17-19-16-13)18-8-6-12(7-9-18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: MOWFFVHZJFJEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(4-chloro-1,2,5-thiadiazol-3-yl)piperidine
• IUPAC Traditional name: 4-benzyl-1-(4-chloro-1,2,5-thiadiazol-3-yl)piperidine
• Synonyms: 3-(4-benzylpiperidin-1-yl)-4-chloro-1,2,5-thiadiazole

Database IDs

• PubChem SID: 162218398
• PubChem CID: 43426970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.598177
• LogD (pH = 7.4): 4.5981784
• Log P: 4.5981784
• Molar Refractivity: 82.829 cm^3
• Polarizability: 30.205883 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true