piperidin-3-ylmethyl 4-methoxybenzoate hydrochloride

• ChemBase ID: 45738
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(c1ccc(cc1)OC)OCC1CNCCC1.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)OCC1CCCNC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-17-13-6-4-12(5-7-13)14(16)18-10-11-3-2-8-15-9-11;/h4-7,11,15H,2-3,8-10H2,1H3;1H
• InChIKey: KCXWTINGXQAWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl 4-methoxybenzoate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl 4-methoxybenzoate hydrochloride
• Synonyms: 3-Piperidinylmethyl 4-methoxybenzoate hydrochloride

Database IDs

• MDL Number: MFCD13559757
• PubChem SID: 162050501
• PubChem CID: 56829500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2642397
• LogD (pH = 7.4): -0.7487108
• Log P: 1.9649671
• Molar Refractivity: 69.4221 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