benzyl 4-(piperidin-3-yloxy)benzoate hydrochloride

• ChemBase ID: 47321
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: C(=O)(c1ccc(OC2CNCCC2)cc1)OCc1ccccc1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCCNC1)OCc1ccccc1.Cl
• InChI: InChI=1S/C19H21NO3.ClH/c21-19(22-14-15-5-2-1-3-6-15)16-8-10-17(11-9-16)23-18-7-4-12-20-13-18;/h1-3,5-6,8-11,18,20H,4,7,12-14H2;1H
• InChIKey: BAFGZQNPVUHALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(piperidin-3-yloxy)benzoate hydrochloride
• IUPAC Traditional name: benzyl 4-(piperidin-3-yloxy)benzoate hydrochloride
• Synonyms: Benzyl 4-(3-piperidinyloxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD13561188
• PubChem SID: 162052084
• PubChem CID: 56831170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48237106
• LogD (pH = 7.4): 1.6294804
• Log P: 3.6446857
• Molar Refractivity: 89.0947 cm^3
• Polarizability: 35.020344 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false