1-[(4-methylpiperidin-1-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 35006
• Molecular Formular: C12H22N2O4S
• Molecular Mass: 290.37908
• Monoisotopic Mass: 290.13002819
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C12H22N2O4S/c1-10-2-6-13(7-3-10)19(17,18)14-8-4-11(5-9-14)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)
• InChIKey: ZCPDNHYCKFESLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylpiperidin-1-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methylpiperidin-1-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-Methylpiperidin-1-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• CAS Number: 702669-96-3
• MDL Number: MFCD03830278
• PubChem SID: 160998313
• PubChem CID: 5071683

CALCULATED PROPERTIES

• Acid pKa: 3.9752474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4194179
• LogD (pH = 7.4): -3.0592291
• Log P: 0.11389622
• Molar Refractivity: 71.5009 cm^3
• Polarizability: 28.815166 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false