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

• ChemBase ID: 18868
• Molecular Formular: C13H26Cl2N2O2
• Molecular Mass: 313.26374
• Monoisotopic Mass: 312.13713344
• SMILES: N1(CC(C(=O)OCC)CCC1)C1CCNCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H24N2O2.2ClH/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;2*1H
• InChIKey: PUIXJBHGGDRHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(piperidin-4-yl)piperidine-3-carboxylate dihydrochloride
• IUPAC Traditional name: ethyl 1-(piperidin-4-yl)piperidine-3-carboxylate dihydrochloride
• Synonyms: [1,4']Bipiperidinyl-3-carboxylic acid ethyl ester dihydrochloride

Database IDs

• MDL Number: MFCD08448123
• PubChem SID: 160982175
• PubChem CID: 44891098

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false