2-(piperidin-3-yl)ethyl oxane-4-carboxylate hydrochloride

• ChemBase ID: 45720
• Molecular Formular: C13H24ClNO3
• Molecular Mass: 277.78756
• Monoisotopic Mass: 277.14447131
• SMILES: C(=O)(C1CCOCC1)OCCC1CNCCC1.Cl
• Canonical SMILES: O=C(C1CCOCC1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H23NO3.ClH/c15-13(12-4-7-16-8-5-12)17-9-3-11-2-1-6-14-10-11;/h11-12,14H,1-10H2;1H
• InChIKey: LVCBDMHQTXCEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethyl oxane-4-carboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)ethyl oxane-4-carboxylate hydrochloride
• Synonyms: 2-(3-Piperidinyl)ethyl tetrahydro-2H-pyran-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559747
• PubChem SID: 162050483
• PubChem CID: 53408749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3418405
• LogD (pH = 7.4): -1.96579
• Log P: 0.89248174
• Molar Refractivity: 65.7389 cm^3
• Polarizability: 26.208767 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false