1-(piperidine-1-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 274450
• Molecular Formular: C11H20N2O4S
• Molecular Mass: 276.3525
• Monoisotopic Mass: 276.11437813
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)N1CCCCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H20N2O4S/c14-11(15)10-4-8-13(9-5-10)18(16,17)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15)
• InChIKey: HMIZAXYMXIAEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-1-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(piperidine-1-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(piperidine-1-sulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03830258
• PubChem SID: 164330360
• PubChem CID: 3556711

CALCULATED PROPERTIES

• Acid pKa: 3.9752474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7064369
• LogD (pH = 7.4): -3.3462481
• Log P: -0.17312288
• Molar Refractivity: 66.9523 cm^3
• Polarizability: 26.989817 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%