1-(2-methoxybenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 241232
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: S(=O)(=O)(c1c(OC)cccc1)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H21NO5S/c1-25-16-9-5-6-10-17(16)26(23,24)20-13-11-19(12-14-20,18(21)22)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,22)
• InChIKey: YVARDKXZACNYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxybenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-[(2-methoxyphenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06364930
• PubChem SID: 164297142
• PubChem CID: 2564283

CALCULATED PROPERTIES

• Acid pKa: 3.4691682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61059076
• LogD (pH = 7.4): -0.75247973
• Log P: 2.6318865
• Molar Refractivity: 97.4504 cm^3
• Polarizability: 38.574738 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%