2-(piperidin-1-yl)-5-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 232242
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCCC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(21)15-13-14(24(22,23)19-11-5-2-6-12-19)7-8-16(15)18-9-3-1-4-10-18/h7-8,13H,1-6,9-12H2,(H,20,21)
• InChIKey: VZMZTMZQLSMEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 5-(Piperidine-1-sulfonyl)-2-piperidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD04608608
• PubChem SID: 164288152
• PubChem CID: 2447361

CALCULATED PROPERTIES

• Acid pKa: 4.164301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.137246
• LogD (pH = 7.4): -0.56658
• Log P: 2.4929876
• Molar Refractivity: 93.9781 cm^3
• Polarizability: 36.069283 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 4.057

Product Information

• Purity: 95%