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

• ChemBase ID: 46277
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: c1(C(=O)OC)c(OCCC2NCCCC2)cccc1.Cl
• Canonical SMILES: COC(=O)c1ccccc1OCCC1CCCCN1.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-18-15(17)13-7-2-3-8-14(13)19-11-9-12-6-4-5-10-16-12;/h2-3,7-8,12,16H,4-6,9-11H2,1H3;1H
• InChIKey: QEGHGZQMRHQUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560164
• PubChem SID: 162051040
• PubChem CID: 56829796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.80079365
• LogD (pH = 7.4): -0.20789102
• Log P: 2.424741
• Molar Refractivity: 73.9485 cm^3
• Polarizability: 29.112844 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