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

• ChemBase ID: 62677
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)C)CC(c2nc(CCC(=O)O)cnc2)CCC1
• Canonical SMILES: OC(=O)CCc1cncc(n1)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C14H19N3O3/c1-10(18)17-6-2-3-11(9-17)13-8-15-7-12(16-13)4-5-14(19)20/h7-8,11H,2-6,9H2,1H3,(H,19,20)
• InChIKey: BXNMSGPUPRFGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381779
• PubChem SID: 162028416
• PubChem CID: 66510015

CALCULATED PROPERTIES

• Acid pKa: 3.7571278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2490537
• LogD (pH = 7.4): -3.7867813
• Log P: -0.5050683
• Molar Refractivity: 71.664 cm^3
• Polarizability: 27.992855 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