3-[5-(1-methanesulfonylpiperidin-3-yl)pyrazin-2-yl]propanoic acid

• ChemBase ID: 62687
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: S(=O)(=O)(N1CC(c2ncc(nc2)CCC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CCc1cnc(cn1)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O4S/c1-21(19,20)16-6-2-3-10(9-16)12-8-14-11(7-15-12)4-5-13(17)18/h7-8,10H,2-6,9H2,1H3,(H,17,18)
• InChIKey: KRZNEDYBFXDXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-methanesulfonylpiperidin-3-yl)pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-methanesulfonylpiperidin-3-yl)pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(1-Methanesulfonyl-piperidin-3-yl)-pyrazin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD18381721
• PubChem SID: 162028426
• PubChem CID: 66510111

CALCULATED PROPERTIES

• Acid pKa: 3.6275842
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.879117
• LogD (pH = 7.4): -4.343372
• Log P: -1.0100296
• Molar Refractivity: 75.265 cm^3
• Polarizability: 30.317612 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false