ethyl 3-(piperidin-3-yloxy)benzoate hydrochloride

• ChemBase ID: 47218
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(c1cc(OC2CNCCC2)ccc1)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cccc(c1)OC1CCCNC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-2-17-14(16)11-5-3-6-12(9-11)18-13-7-4-8-15-10-13;/h3,5-6,9,13,15H,2,4,7-8,10H2,1H3;1H
• InChIKey: YSUKVWSOCCLDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(piperidin-3-yloxy)benzoate hydrochloride
• IUPAC Traditional name: ethyl 3-(piperidin-3-yloxy)benzoate hydrochloride
• Synonyms: Ethyl 3-(3-piperidinyloxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13561095
• PubChem SID: 162051981
• PubChem CID: 56831084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88670367
• LogD (pH = 7.4): 0.25391817
• Log P: 2.2770207
• Molar Refractivity: 69.2307 cm^3
• Polarizability: 27.269825 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