2-(morpholin-4-yl)-5-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 232064
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H22N2O5S/c19-16(20)14-12-13(24(21,22)18-6-2-1-3-7-18)4-5-15(14)17-8-10-23-11-9-17/h4-5,12H,1-3,6-11H2,(H,19,20)
• InChIKey: JJVKRATVEXYRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 2-Morpholin-4-yl-5-(piperidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03988220
• PubChem SID: 164287974
• PubChem CID: 2433199

CALCULATED PROPERTIES

• Acid pKa: 4.1364055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04507453
• LogD (pH = 7.4): -1.651581
• Log P: 1.4241211
• Molar Refractivity: 90.9106 cm^3
• Polarizability: 34.9703 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%