3-(1-acetylpiperidin-4-yl)propanoic acid

• ChemBase ID: 284390
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)C)CCC(CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C10H17NO3/c1-8(12)11-6-4-9(5-7-11)2-3-10(13)14/h9H,2-7H2,1H3,(H,13,14)
• InChIKey: CBWPIRBWBJQAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-acetylpiperidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1-acetylpiperidin-4-yl)propanoic acid
• Synonyms: 3-(1-acetylpiperidin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD14706194
• PubChem SID: 180669921
• PubChem CID: 9855751

CALCULATED PROPERTIES

• Acid pKa: 4.6382527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7934198
• LogD (pH = 7.4): -2.570705
• Log P: 0.12334459
• Molar Refractivity: 51.8173 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.388

Product Information

• Purity: 95%