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

• ChemBase ID: 45700
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: C(=O)(Cc1ccccc1)OCCC1CNCCC1.Cl
• Canonical SMILES: O=C(Cc1ccccc1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c17-15(11-13-5-2-1-3-6-13)18-10-8-14-7-4-9-16-12-14;/h1-3,5-6,14,16H,4,7-12H2;1H
• InChIKey: PLKPZLUZVVHLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559735
• PubChem SID: 162050463
• PubChem CID: 56829486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9285064
• LogD (pH = 7.4): -0.55245596
• Log P: 2.3058157
• Molar Refractivity: 71.7101 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