2-(piperidin-4-yl)ethyl 2-phenylacetate hydrochloride

• ChemBase ID: 45699
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: C(=O)(Cc1ccccc1)OCCC1CCNCC1.Cl
• Canonical SMILES: O=C(Cc1ccccc1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c17-15(12-14-4-2-1-3-5-14)18-11-8-13-6-9-16-10-7-13;/h1-5,13,16H,6-12H2;1H
• InChIKey: AIFBVJZVBAARAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)ethyl 2-phenylacetate hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)ethyl 2-phenylacetate hydrochloride
• Synonyms: 2-(4-Piperidinyl)ethyl 2-phenylacetate hydrochloride

Database IDs

• MDL Number: MFCD13559734
• PubChem SID: 162050462
• PubChem CID: 56829484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0037237
• LogD (pH = 7.4): -0.5473337
• Log P: 2.2278621
• Molar Refractivity: 71.7871 cm^3
• Polarizability: 28.466202 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false