benzyl 4-(piperidin-4-ylmethoxy)benzoate hydrochloride

• ChemBase ID: 47324
• Molecular Formular: C20H24ClNO3
• Molecular Mass: 361.86246
• Monoisotopic Mass: 361.14447131
• SMILES: C(=O)(c1ccc(OCC2CCNCC2)cc1)OCc1ccccc1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)OCC1CCNCC1)OCc1ccccc1.Cl
• InChI: InChI=1S/C20H23NO3.ClH/c22-20(24-15-16-4-2-1-3-5-16)18-6-8-19(9-7-18)23-14-17-10-12-21-13-11-17;/h1-9,17,21H,10-15H2;1H
• InChIKey: HGCGKSVTXPWTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(piperidin-4-ylmethoxy)benzoate hydrochloride
• IUPAC Traditional name: benzyl 4-(piperidin-4-ylmethoxy)benzoate hydrochloride
• Synonyms: Benzyl 4-(4-piperidinylmethoxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13561191
• PubChem SID: 162052087
• PubChem CID: 56831176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4164627
• LogD (pH = 7.4): 0.8772335
• Log P: 3.6478837
• Molar Refractivity: 94.1335 cm^3
• Polarizability: 36.864174 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false