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

• ChemBase ID: 250049
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H19NO4S/c1-2-20(18,19)15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)
• InChIKey: LWZSKVIROIBLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-(ethylsulfonyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07339173
• PubChem SID: 164305959
• PubChem CID: 4962899

CALCULATED PROPERTIES

• Acid pKa: 4.00002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.325434
• LogD (pH = 7.4): -1.97503
• Log P: 1.1840287
• Molar Refractivity: 75.7106 cm^3
• Polarizability: 30.194378 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%