3-(5-methoxypiperidin-3-yl)propanoic acid

• ChemBase ID: 249035
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1CC(CC(C1)OC)CCC(=O)O
• Canonical SMILES: COC1CNCC(C1)CCC(=O)O
• InChI: InChI=1S/C9H17NO3/c1-13-8-4-7(5-10-6-8)2-3-9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)
• InChIKey: ALLFEUSEIXVTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxypiperidin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methoxypiperidin-3-yl)propanoic acid
• Synonyms: 3-(5-methoxypiperidin-3-yl)propanoic acid

Database IDs

• PubChem SID: 164304945
• PubChem CID: 71758646

CALCULATED PROPERTIES

• Acid pKa: 4.4194794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.339989
• LogD (pH = 7.4): -2.3133132
• Log P: -2.3129463
• Molar Refractivity: 48.2871 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.249

Product Information

• Purity: 95%