1-(3-acetylbenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 241224
• Molecular Formular: C20H21NO5S
• Molecular Mass: 387.44944
• Monoisotopic Mass: 387.11404378
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H21NO5S/c1-15(22)16-6-5-9-18(14-16)27(25,26)21-12-10-20(11-13-21,19(23)24)17-7-3-2-4-8-17/h2-9,14H,10-13H2,1H3,(H,23,24)
• InChIKey: GUQGKJJEYLYWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylbenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-acetylbenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-[(3-acetylphenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06364931
• PubChem SID: 164297134
• PubChem CID: 2564287

CALCULATED PROPERTIES

• Acid pKa: 3.4972405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35287777
• LogD (pH = 7.4): -1.0290025
• Log P: 2.3472052
• Molar Refractivity: 101.39 cm^3
• Polarizability: 39.78842 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%