piperidin-4-ylmethyl 4-methoxybenzoate hydrochloride

• ChemBase ID: 45739
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(c1ccc(cc1)OC)OCC1CCNCC1.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)OCC1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-17-13-4-2-12(3-5-13)14(16)18-10-11-6-8-15-9-7-11;/h2-5,11,15H,6-10H2,1H3;1H
• InChIKey: IKEMRDCJOGWIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl 4-methoxybenzoate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl 4-methoxybenzoate hydrochloride
• Synonyms: 4-Piperidinylmethyl 4-methoxybenzoate hydrochloride

Database IDs

• MDL Number: MFCD13559758
• PubChem SID: 162050502
• PubChem CID: 56829502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3080103
• LogD (pH = 7.4): -0.8472388
• Log P: 1.9234104
• Molar Refractivity: 69.5209 cm^3
• Polarizability: 27.269678 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