1,4-diethyl piperidine-1,4-dicarboxylate

• ChemBase ID: 117744
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1(C(=O)OCC)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C11H19NO4/c1-3-15-10(13)9-5-7-12(8-6-9)11(14)16-4-2/h9H,3-8H2,1-2H3
• InChIKey: HTGQADRJVAFFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1838-39-7
• MDL Number: MFCD09029611
• PubChem SID: 162102686
• PubChem CID: 23084679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96897554
• LogD (pH = 7.4): 0.96897554
• Log P: 0.96897554
• Molar Refractivity: 58.5311 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.954

Product Information

• Purity: 95+%