methyl 2-[1-(phenylcarbamoyl)piperidin-4-yl]acetate

• ChemBase ID: 58025
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(N1CCC(CC(=O)OC)CC1)Nc1ccccc1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C15H20N2O3/c1-20-14(18)11-12-7-9-17(10-8-12)15(19)16-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,16,19)
• InChIKey: FAQNZOCRWNWFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(phenylcarbamoyl)piperidin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(phenylcarbamoyl)piperidin-4-yl]acetate
• Synonyms: Methyl [1-(anilinocarbonyl)piperidin-4-yl]acetate

Database IDs

• MDL Number: MFCD13248773
• PubChem SID: 162062788
• PubChem CID: 17609614

CALCULATED PROPERTIES

• Acid pKa: 13.424738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.732369
• LogD (pH = 7.4): 1.7323686
• Log P: 1.732369
• Molar Refractivity: 77.1172 cm^3
• Polarizability: 29.282705 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false