methyl 2-{[2-(piperidin-2-yl)ethoxy]methyl}benzoate hydrochloride

• ChemBase ID: 46769
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: C(=O)(c1c(COCCC2NCCCC2)cccc1)OC.Cl
• Canonical SMILES: COC(=O)c1ccccc1COCCC1CCCCN1.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-19-16(18)15-8-3-2-6-13(15)12-20-11-9-14-7-4-5-10-17-14;/h2-3,6,8,14,17H,4-5,7,9-12H2,1H3;1H
• InChIKey: WBQDNUJFFBAXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(piperidin-2-yl)ethoxy]methyl}benzoate hydrochloride
• IUPAC Traditional name: methyl 2-{[2-(piperidin-2-yl)ethoxy]methyl}benzoate hydrochloride
• Synonyms: Methyl 2-{[2-(2-piperidinyl)ethoxy]-methyl}benzoate hydrochloride

Database IDs

• MDL Number: MFCD13560656
• PubChem SID: 162051532
• PubChem CID: 53410595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77337575
• LogD (pH = 7.4): -0.31642598
• Log P: 2.458189
• Molar Refractivity: 79.0524 cm^3
• Polarizability: 30.962313 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