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

• ChemBase ID: 47034
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: c1(C(=O)OCC)c(OCC2CCNCC2)cccc1.Cl
• Canonical SMILES: CCOC(=O)c1ccccc1OCC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-2-18-15(17)13-5-3-4-6-14(13)19-11-12-7-9-16-10-8-12;/h3-6,12,16H,2,7-11H2,1H3;1H
• InChIKey: RKYAWSCMBZKTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560921
• PubChem SID: 162051797
• PubChem CID: 56830908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95120245
• LogD (pH = 7.4): -0.49043167
• Log P: 2.2802184
• Molar Refractivity: 74.2695 cm^3
• Polarizability: 29.1128 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false