4-(piperidin-1-yl)-3-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 251902
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(c1c(N2CCCCC2)ccc(c1)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(21)14-7-8-15(18-9-3-1-4-10-18)16(13-14)24(22,23)19-11-5-2-6-12-19/h7-8,13H,1-6,9-12H2,(H,20,21)
• InChIKey: FGFILSIODSULAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)-3-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(piperidin-1-yl)-3-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 4-piperidin-1-yl-3-(piperidin-1-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD07838412
• PubChem SID: 164307812
• PubChem CID: 7064117

CALCULATED PROPERTIES

• Acid pKa: 4.393605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3554958
• LogD (pH = 7.4): -0.3999403
• Log P: 2.4929876
• Molar Refractivity: 93.9781 cm^3
• Polarizability: 36.069786 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 4.057

Product Information

• Purity: 95%