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

• ChemBase ID: 58020
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(N1CCC(CC(=O)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H21NO4/c1-20-14-5-3-13(4-6-14)16(19)17-9-7-12(8-10-17)11-15(18)21-2/h3-6,12H,7-11H2,1-2H3
• InChIKey: BJAHQELYQBDOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248768
• PubChem SID: 162062783
• PubChem CID: 17609609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5211717
• LogD (pH = 7.4): 1.5211731
• Log P: 1.5211731
• Molar Refractivity: 79.1191 cm^3
• Polarizability: 30.468203 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false