4-[(4-methoxypiperidin-1-yl)methyl]benzoic acid hydrochloride

• ChemBase ID: 261179
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)OC)cc1)O.Cl
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-18-13-6-8-15(9-7-13)10-11-2-4-12(5-3-11)14(16)17;/h2-5,13H,6-10H2,1H3,(H,16,17);1H
• InChIKey: KXMWTAQRFGARJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxypiperidin-1-yl)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(4-methoxypiperidin-1-yl)methyl]benzoic acid hydrochloride
• Synonyms: 4-[(4-methoxypiperidin-1-yl)methyl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD12912810
• PubChem SID: 164317089
• PubChem CID: 45791728

CALCULATED PROPERTIES

• Acid pKa: 3.6314962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.19973
• LogD (pH = 7.4): -1.2038131
• Log P: -1.1966703
• Molar Refractivity: 70.3324 cm^3
• Polarizability: 27.029877 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.729

Product Information

• Purity: 95%