1-[(1-methanesulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase ID: 258870
• Molecular Formular: C13H23N3O5S
• Molecular Mass: 333.40382
• Monoisotopic Mass: 333.13584185
• SMILES: S(=O)(=O)(N1CCC(NC(=O)N2CCC(C(=O)O)CC2)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H23N3O5S/c1-22(20,21)16-8-4-11(5-9-16)14-13(19)15-6-2-10(3-7-15)12(17)18/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)
• InChIKey: HEIXDUKTGITJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methanesulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-methanesulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(1-methanesulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11840154
• PubChem SID: 164314780
• PubChem CID: 39870815

CALCULATED PROPERTIES

• Acid pKa: 4.282534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1118746
• LogD (pH = 7.4): -4.8466034
• Log P: -1.8709557
• Molar Refractivity: 79.5379 cm^3
• Polarizability: 31.577532 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -1.478

Product Information

• Purity: 95%