piperidin-3-ylmethyl 2-phenylacetate hydrochloride

• ChemBase ID: 45697
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(=O)(OCC1CNCCC1)Cc1ccccc1.Cl
• Canonical SMILES: O=C(Cc1ccccc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c16-14(9-12-5-2-1-3-6-12)17-11-13-7-4-8-15-10-13;/h1-3,5-6,13,15H,4,7-11H2;1H
• InChIKey: SVMYOPRSRWIVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl 2-phenylacetate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl 2-phenylacetate hydrochloride
• Synonyms: 3-Piperidinylmethyl 2-phenylacetate hydrochloride

Database IDs

• MDL Number: MFCD13559732
• PubChem SID: 162050460
• PubChem CID: 53409797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3264033
• LogD (pH = 7.4): -0.81088
• Log P: 1.9028038
• Molar Refractivity: 67.0103 cm^3
• Polarizability: 26.622427 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