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

• ChemBase ID: 63041
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C(=O)C)CC(c2nc(CCC(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)CCc1cccc(n1)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C15H20N2O3/c1-11(18)17-9-3-4-12(10-17)14-6-2-5-13(16-14)7-8-15(19)20/h2,5-6,12H,3-4,7-10H2,1H3,(H,19,20)
• InChIKey: SFVAZYOCGJGPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(1-acetylpiperidin-3-yl)pyridin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(1-acetylpiperidin-3-yl)pyridin-2-yl]propanoic acid
• Synonyms: 3-(1'-Acetyl-1',2',3',4',5',6'-hexahydro-[2,3']bipyridinyl-6-yl)-propionic acid

Database IDs

• MDL Number: MFCD18381718
• PubChem SID: 162028780
• PubChem CID: 66510102

CALCULATED PROPERTIES

• Acid pKa: 3.445059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7043681
• LogD (pH = 7.4): -2.3681128
• Log P: 0.0805519
• Molar Refractivity: 73.8209 cm^3
• Polarizability: 28.854813 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false