3-(2-methylpiperidin-1-yl)propyl benzoate

• ChemBase ID: 130349
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: CC1CCCCN1CCCOC(=O)c1ccccc1
• Canonical SMILES: CC1CCCCN1CCCOC(=O)c1ccccc1
• InChI: InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3
• InChIKey: YQKAVWCGQQXBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpiperidin-1-yl)propyl benzoate
• IUPAC Traditional name: piperocaine
• Synonyms: Piperocaine

Database IDs

• PubChem SID: 162224628
• PubChem CID: 10782
• CHEMBL: 127865
• Unique Ingredient Identifier: F66XUI6GZL
• Wikipedia Title: Piperocaine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.089312896
• LogD (pH = 7.4): 1.1029432
• Log P: 3.3222682
• Molar Refractivity: 77.5286 cm^3
• Polarizability: 30.283386 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true