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

• ChemBase ID: 62673
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(nc(cc(n1)C)CCC(=O)O)C1CCN(C(=O)C)CC1
• Canonical SMILES: OC(=O)CCc1cc(C)nc(n1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H21N3O3/c1-10-9-13(3-4-14(20)21)17-15(16-10)12-5-7-18(8-6-12)11(2)19/h9,12H,3-8H2,1-2H3,(H,20,21)
• InChIKey: GMEOGJVWIPNKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381623
• PubChem SID: 162028412
• PubChem CID: 66509985

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98662543
• LogD (pH = 7.4): -2.6722634
• Log P: 0.49119443
• Molar Refractivity: 77.4205 cm^3
• Polarizability: 29.753279 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.037052

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false