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

• ChemBase ID: 58018
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(N1CCC(CC(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-19-14(17)11-12-7-9-16(10-8-12)15(18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
• InChIKey: INVKVXFSRYWEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248766
• PubChem SID: 162062781
• PubChem CID: 17609606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6788434
• LogD (pH = 7.4): 1.6788445
• Log P: 1.6788445
• Molar Refractivity: 72.6559 cm^3
• Polarizability: 27.934977 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false