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

• ChemBase ID: 35005
• Molecular Formular: C10H18N2O5S
• Molecular Mass: 278.32532
• Monoisotopic Mass: 278.09364269
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H18N2O5S/c13-10(14)9-1-3-11(4-2-9)18(15,16)12-5-7-17-8-6-12/h9H,1-8H2,(H,13,14)
• InChIKey: LGXOWZOKHYBFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 897766-44-8
• MDL Number: MFCD03830247
• PubChem SID: 160998312
• PubChem CID: 3239773

CALCULATED PROPERTIES

• Acid pKa: 3.915231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8330076
• LogD (pH = 7.4): -4.447645
• Log P: -1.2419895
• Molar Refractivity: 63.8848 cm^3
• Polarizability: 25.921053 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false