3-[6-(1-methanesulfonylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoic acid

• ChemBase ID: 62714
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(N1CC(c2nc(nc(c2)CCC(=O)O)C)CCC1)C
• Canonical SMILES: OC(=O)CCc1cc(nc(n1)C)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-10-15-12(5-6-14(18)19)8-13(16-10)11-4-3-7-17(9-11)22(2,20)21/h8,11H,3-7,9H2,1-2H3,(H,18,19)
• InChIKey: TVZXLKRWNQRBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(1-methanesulfonylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(1-methanesulfonylpiperidin-3-yl)-2-methylpyrimidin-4-yl]propanoic acid
• Synonyms: 3-[6-(1-Methanesulfonyl-piperidin-3-yl)-2-methyl-pyrimidin-4-yl]-propionic acid

Database IDs

• MDL Number: MFCD18381726
• PubChem SID: 162028453
• PubChem CID: 66510129

CALCULATED PROPERTIES

• Acid pKa: 3.6811807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5702124
• LogD (pH = 7.4): -3.0910938
• Log P: 0.13635279
• Molar Refractivity: 80.8675 cm^3
• Polarizability: 32.074055 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