ethyl 3-[2-(piperidin-4-yl)ethoxy]benzoate hydrochloride

• ChemBase ID: 46566
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: C(=O)(c1cc(OCCC2CCNCC2)ccc1)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cccc(c1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-2-19-16(18)14-4-3-5-15(12-14)20-11-8-13-6-9-17-10-7-13;/h3-5,12-13,17H,2,6-11H2,1H3;1H
• InChIKey: HTPCRRMHEUHAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(piperidin-4-yl)ethoxy]benzoate hydrochloride
• IUPAC Traditional name: ethyl 3-[2-(piperidin-4-yl)ethoxy]benzoate hydrochloride
• Synonyms: Ethyl 3-[2-(4-piperidinyl)ethoxy]benzoate hydrochloride

Database IDs

• MDL Number: MFCD13560454
• PubChem SID: 162051329
• PubChem CID: 56830234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5847524
• LogD (pH = 7.4): -0.12836243
• Log P: 2.6468334
• Molar Refractivity: 78.9475 cm^3
• Polarizability: 30.9518 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false