piperidine-1,4-dicarboxylate

• ChemBase ID: 797018
• Molecular Formular: C7H9NO4--
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: C1(CCN(CC1)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C1CCN(CC1)C(=O)[O-]
• InChI: InChI=1S/C7H11NO4/c9-6(10)5-1-3-8(4-2-5)7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)/p-2
• InChIKey: IIKFXOLJMNWWCH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-1,4-dicarboxylate
• IUPAC Traditional name: piperidine-1,4-dicarboxylate
• Synonyms: piperidine-1,4-dicarboxylate

Database IDs

• CAS Number: 138163-07-2

CALCULATED PROPERTIES

• Acid pKa: 3.6153805
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0176656
• LogD (pH = 7.4): -6.273986
• Log P: -0.03642847
• Molar Refractivity: 61.1699 cm^3
• Polarizability: 15.020953 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%