3-[(4-benzylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 233919
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: S(=O)(=O)(N1CCC(Cc2ccccc2)CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H21NO4S/c21-19(22)17-7-4-8-18(14-17)25(23,24)20-11-9-16(10-12-20)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,21,22)
• InChIKey: VCMZMJVAZJSIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(4-benzylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 3-[(4-benzylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD01417079
• PubChem SID: 164289829
• PubChem CID: 2412223

CALCULATED PROPERTIES

• Acid pKa: 3.7444472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6441065
• LogD (pH = 7.4): 0.11295304
• Log P: 3.3999696
• Molar Refractivity: 96.6521 cm^3
• Polarizability: 37.772736 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.385

Product Information

• Purity: 95%