methyl 2-[4-(piperidin-4-ylmethoxy)phenyl]acetate hydrochloride

• ChemBase ID: 20795
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: C(=O)(Cc1ccc(OCC2CCNCC2)cc1)OC.Cl
• Canonical SMILES: COC(=O)Cc1ccc(cc1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-18-15(17)10-12-2-4-14(5-3-12)19-11-13-6-8-16-9-7-13;/h2-5,13,16H,6-11H2,1H3;1H
• InChIKey: XQKMYMCRXCFKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(piperidin-4-ylmethoxy)phenyl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[4-(piperidin-4-ylmethoxy)phenyl]acetate hydrochloride
• Synonyms: Methyl 2-[4-(4-piperidinylmethoxy)phenyl]acetate hydrochloride

Database IDs

• MDL Number: MFCD09879204
• PubChem SID: 160984102
• PubChem CID: 45075362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.527845
• LogD (pH = 7.4): -1.0670743
• Log P: 1.7035758
• Molar Refractivity: 73.5723 cm^3
• Polarizability: 29.136469 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