5-(morpholine-4-sulfonyl)-2-(piperidin-1-yl)benzoic acid

• ChemBase ID: 232029
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCCCC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCCC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O5S/c19-16(20)14-12-13(24(21,22)18-8-10-23-11-9-18)4-5-15(14)17-6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,19,20)
• InChIKey: TXGMTPYEVSTAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-2-(piperidin-1-yl)benzoic acid
• Synonyms: 5-(Morpholine-4-sulfonyl)-2-piperidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD03987306
• PubChem SID: 164287939
• PubChem CID: 2393296

CALCULATED PROPERTIES

• Acid pKa: 4.164166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06827793
• LogD (pH = 7.4): -1.6355181
• Log P: 1.4241211
• Molar Refractivity: 90.9106 cm^3
• Polarizability: 34.970448 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%