ethyl 1-(piperidin-4-yl)piperidine-3-carboxylate

• ChemBase ID: 310347
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCNCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCNCC1
• InChI: InChI=1S/C13H24N2O2/c1-2-17-13(16)11-4-3-9-15(10-11)12-5-7-14-8-6-12/h11-12,14H,2-10H2,1H3
• InChIKey: NCCMYMPJFQWVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(piperidin-4-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(piperidin-4-yl)piperidine-3-carboxylate
• Synonyms: ethyl 1,4'-bipiperidine-3-carboxylate

Database IDs

• CAS Number: 340962-71-2; 344779-08-4
• MDL Number: MFCD06738855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.939851
• LogD (pH = 7.4): -2.7293746
• Log P: 0.5656478
• Molar Refractivity: 67.8901 cm^3
• Polarizability: 27.033255 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%