methyl 4-(piperidin-3-ylmethoxy)benzoate hydrochloride

• ChemBase ID: 47261
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(c1ccc(OCC2CNCCC2)cc1)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-17-14(16)12-4-6-13(7-5-12)18-10-11-3-2-8-15-9-11;/h4-7,11,15H,2-3,8-10H2,1H3;1H
• InChIKey: PAHUNECYWOWFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperidin-3-ylmethoxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(piperidin-3-ylmethoxy)benzoate hydrochloride
• Synonyms: Methyl 4-(3-piperidinylmethoxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13561134
• PubChem SID: 162052024
• PubChem CID: 56831119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.25692
• LogD (pH = 7.4): -0.5993328
• Log P: 1.9649671
• Molar Refractivity: 69.4221 cm^3
• Polarizability: 27.269535 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