6-{[4-(piperidin-1-yl)piperidin-1-yl]sulfonyl}-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 78009
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: N1(C2CCN(CC2)S(=O)(=O)c2ccc3c(c2)n(nn3)O)CCCCC1
• Canonical SMILES: On1nnc2c1cc(cc2)S(=O)(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C16H23N5O3S/c22-21-16-12-14(4-5-15(16)17-18-21)25(23,24)20-10-6-13(7-11-20)19-8-2-1-3-9-19/h4-5,12-13,22H,1-3,6-11H2
• InChIKey: PLKGDYJDSFFROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(piperidin-1-yl)piperidin-1-yl]sulfonyl}-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-[4-(piperidin-1-yl)piperidin-1-ylsulfonyl]-1,2,3-benzotriazol-1-ol
• Synonyms: 6-(1,4'-Bipiperidin-1'-ylsulphonyl)-1H-benzotriazol-1-ol; 1'-[(1-Hydroxy-1H-benzotriazol-6-yl)sulphonyl]-1,4'-bipiperidine

Database IDs

• CAS Number: 227471-63-8
• PubChem SID: 162042845
• PubChem CID: 9907148

CALCULATED PROPERTIES

• Acid pKa: 5.874278
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.417256
• LogD (pH = 7.4): -0.9302858
• Log P: -0.93732566
• Molar Refractivity: 105.6864 cm^3
• Polarizability: 38.171368 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-200°C

Safety Information

• Storage Warning: Irritant