ethyl 2-(piperidin-4-yloxy)benzoate hydrochloride

• ChemBase ID: 47032
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: c1(C(=O)OCC)c(OC2CCNCC2)cccc1.Cl
• Canonical SMILES: CCOC(=O)c1ccccc1OC1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-2-17-14(16)12-5-3-4-6-13(12)18-11-7-9-15-10-8-11;/h3-6,11,15H,2,7-10H2,1H3;1H
• InChIKey: DCJPAYUHSFDFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperidin-4-yloxy)benzoate hydrochloride
• IUPAC Traditional name: ethyl 2-(piperidin-4-yloxy)benzoate hydrochloride
• Synonyms: Ethyl 2-(4-piperidinyloxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13560919
• PubChem SID: 162051795
• PubChem CID: 53410335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.387781
• LogD (pH = 7.4): -0.54346216
• Log P: 1.8196176
• Molar Refractivity: 69.4515 cm^3
• Polarizability: 27.272114 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