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

• ChemBase ID: 46642
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: C(=O)(c1ccc(cc1)OCCC1CCNCC1)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-18-15(17)13-2-4-14(5-3-13)19-11-8-12-6-9-16-10-7-12;/h2-5,12,16H,6-11H2,1H3;1H
• InChIKey: KWJDMAOSGZXYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(piperidin-4-yl)ethoxy]benzoate hydrochloride
• IUPAC Traditional name: methyl 4-[2-(piperidin-4-yl)ethoxy]benzoate hydrochloride
• Synonyms: Methyl 4-[2-(4-piperidinyl)ethoxy]benzoate hydrochloride

Database IDs

• MDL Number: MFCD13560530
• PubChem SID: 162051405
• PubChem CID: 56830334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9415603
• LogD (pH = 7.4): -0.4851704
• Log P: 2.2900255
• Molar Refractivity: 74.1989 cm^3
• Polarizability: 29.110073 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