1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 92959
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)CCC(c2ccccc2)(CC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H21NO4S/c1-15-7-9-17(10-8-15)25(23,24)20-13-11-19(12-14-20,18(21)22)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,22)
• InChIKey: RUPQNAVADOVYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-(4-Methylbenzenesulphonyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00023667
• PubChem SID: 162079657
• PubChem CID: 98738

CALCULATED PROPERTIES

• Acid pKa: 3.7080898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.511988
• LogD (pH = 7.4): 7.8297907E-4
• Log P: 3.302979
• Molar Refractivity: 96.0284 cm^3
• Polarizability: 37.79829 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223°C

Safety Information

• Storage Warning: Harmful/Irritant