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

• ChemBase ID: 45719
• Molecular Formular: C13H24ClNO3
• Molecular Mass: 277.78756
• Monoisotopic Mass: 277.14447131
• SMILES: C(=O)(C1CCOCC1)OCCC1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCOCC1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C13H23NO3.ClH/c15-13(12-4-8-16-9-5-12)17-10-3-11-1-6-14-7-2-11;/h11-12,14H,1-10H2;1H
• InChIKey: RSRPGIPRKLUWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559746
• PubChem SID: 162050482
• PubChem CID: 53408775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4170578
• LogD (pH = 7.4): -1.9606677
• Log P: 0.814528
• Molar Refractivity: 65.8159 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