piperidin-4-yl benzoate hydrochloride

• ChemBase ID: 45875
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(OC1CCNCC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(10-4-2-1-3-5-10)15-11-6-8-13-9-7-11;/h1-5,11,13H,6-9H2;1H
• InChIKey: BYYIGRHFFPAECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-yl benzoate hydrochloride
• IUPAC Traditional name: piperidin-4-yl benzoate hydrochloride
• Synonyms: 4-Piperidinyl benzoate hydrochloride

Database IDs

• MDL Number: MFCD13559842
• PubChem SID: 162050638
• PubChem CID: 12416428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5993671
• LogD (pH = 7.4): -0.9096436
• Log P: 1.620481
• Molar Refractivity: 58.2397 cm^3
• Polarizability: 22.909618 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false