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

• ChemBase ID: 249036
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: N1CC(CC(C1)OCCC)CCC(=O)O
• Canonical SMILES: CCCOC1CNCC(C1)CCC(=O)O
• InChI: InChI=1S/C11H21NO3/c1-2-5-15-10-6-9(7-12-8-10)3-4-11(13)14/h9-10,12H,2-8H2,1H3,(H,13,14)
• InChIKey: PUYQLKBEBLRLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304946
• PubChem CID: 71758647

CALCULATED PROPERTIES

• Acid pKa: 4.2983856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4540724
• LogD (pH = 7.4): -1.4340218
• Log P: -1.4335153
• Molar Refractivity: 57.5597 cm^3
• Polarizability: 23.008774 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.331

Product Information

• Purity: 95%