4-(piperidin-4-ylsulfanyl)pyridine dihydrochloride

• ChemBase ID: 76277
• Molecular Formular: C10H16Cl2N2S
• Molecular Mass: 267.21844
• Monoisotopic Mass: 266.04112488
• SMILES: N1CCC(Sc2ccncc2)CC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Sc1ccncc1.Cl.Cl
• InChI: InChI=1S/C10H14N2S.2ClH/c1-5-11-6-2-9(1)13-10-3-7-12-8-4-10;;/h1-2,5-6,10,12H,3-4,7-8H2;2*1H
• InChIKey: XWAPNPQBYRPTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-ylsulfanyl)pyridine dihydrochloride
• IUPAC Traditional name: 4-(piperidin-4-ylsulfanyl)pyridine dihydrochloride
• Synonyms: 4-(Piperidin-4-ylsulphanyl)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD03840146
• PubChem SID: 162041184
• PubChem CID: 21906071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5114856
• LogD (pH = 7.4): -1.6771187
• Log P: 0.8199928
• Molar Refractivity: 56.9148 cm^3
• Polarizability: 22.488707 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic