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

• ChemBase ID: 63002
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)C)CCC(c2nc(CCC(=O)O)cnc2)CC1
• Canonical SMILES: OC(=O)CCc1cncc(n1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H19N3O3/c1-10(18)17-6-4-11(5-7-17)13-9-15-8-12(16-13)2-3-14(19)20/h8-9,11H,2-7H2,1H3,(H,19,20)
• InChIKey: PQXATOPHTKZREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381780
• PubChem SID: 162028741
• PubChem CID: 71298962

CALCULATED PROPERTIES

• Acid pKa: 3.877085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2890756
• LogD (pH = 7.4): -3.8864133
• Log P: -0.6609758
• Molar Refractivity: 71.818 cm^3
• Polarizability: 27.992968 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false