ethyl 4-(piperidin-3-yloxy)benzoate hydrochloride

• ChemBase ID: 47056
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(c1ccc(OC2CNCCC2)cc1)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-2-17-14(16)11-5-7-12(8-6-11)18-13-4-3-9-15-10-13;/h5-8,13,15H,2-4,9-10H2,1H3;1H
• InChIKey: DNWRXNXLTAIICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(piperidin-3-yloxy)benzoate hydrochloride
• IUPAC Traditional name: ethyl 4-(piperidin-3-yloxy)benzoate hydrochloride
• Synonyms: Ethyl 4-(3-piperidinyloxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13560941
• PubChem SID: 162051819
• PubChem CID: 56830937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88531774
• LogD (pH = 7.4): 0.2616837
• Log P: 2.2770207
• Molar Refractivity: 69.2307 cm^3
• Polarizability: 27.269293 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