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

• ChemBase ID: 20981
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: N1CCC(Oc2ccc(CC(=O)OC)cc2)CC1.Cl
• Canonical SMILES: COC(=O)Cc1ccc(cc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-17-14(16)10-11-2-4-12(5-3-11)18-13-6-8-15-9-7-13;/h2-5,13,15H,6-10H2,1H3;1H
• InChIKey: RJILKTSWJZJOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687221
• PubChem SID: 160984288
• PubChem CID: 46735694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9644237
• LogD (pH = 7.4): -1.120105
• Log P: 1.2429751
• Molar Refractivity: 68.7543 cm^3
• Polarizability: 27.295685 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false