2-(piperidin-3-yl)ethyl benzoate hydrochloride

• ChemBase ID: 45880
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(=O)(c1ccccc1)OCCC1CNCCC1.Cl
• Canonical SMILES: O=C(c1ccccc1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c16-14(13-6-2-1-3-7-13)17-10-8-12-5-4-9-15-11-12;/h1-3,6-7,12,15H,4-5,8-11H2;1H
• InChIKey: ODNUQXFFLDEMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethyl benzoate hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)ethyl benzoate hydrochloride
• Synonyms: 2-(3-Piperidinyl)ethyl benzoate hydrochloride

Database IDs

• MDL Number: MFCD13559847
• PubChem SID: 162050643
• PubChem CID: 53408741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70867175
• LogD (pH = 7.4): -0.33262134
• Log P: 2.5256505
• Molar Refractivity: 67.6587 cm^3
• Polarizability: 26.595604 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false