3-({2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl}sulfonyl)phenol

• ChemBase ID: 129397
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: CC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1cc(ccc1)O
• Canonical SMILES: CC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1cccc(c1)O
• InChI: InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3
• InChIKey: HWKROQUZSKPIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl}sulfonyl)phenol
• IUPAC Traditional name: 3-{2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl}phenol
• Synonyms: SB-269,970

Database IDs

• CAS Number: 201038-74-6
• PubChem SID: 162223691
• PubChem CID: 4184551; 6604889
• CHEMBL: 282199
• Wikipedia Title: SB-269,970

CALCULATED PROPERTIES

• Acid pKa: 8.208131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65169156
• LogD (pH = 7.4): 0.9954765
• Log P: 1.5160043
• Molar Refractivity: 96.7765 cm^3
• Polarizability: 38.374374 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true