methyl 2-(1-benzylpiperidin-4-yl)acetate

• ChemBase ID: 57984
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(Cc2ccccc2)CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-18-15(17)11-13-7-9-16(10-8-13)12-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
• InChIKey: SARYVEQQQQARCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-benzylpiperidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(1-benzylpiperidin-4-yl)acetate
• Synonyms: Methyl (1-benzylpiperidin-4-yl)acetate

Database IDs

• MDL Number: MFCD13248753
• PubChem SID: 162062747
• PubChem CID: 11011492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8958061
• LogD (pH = 7.4): 0.68098366
• Log P: 2.3222487
• Molar Refractivity: 72.3268 cm^3
• Polarizability: 28.46544 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false