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

• ChemBase ID: 58021
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: C(=O)(N1CCC(CC(=O)OC)CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClNO3/c1-20-14(18)10-11-6-8-17(9-7-11)15(19)12-2-4-13(16)5-3-12/h2-5,11H,6-10H2,1H3
• InChIKey: HHNCYRUNPVNUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248769
• PubChem SID: 162062784
• PubChem CID: 17609610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.282888
• LogD (pH = 7.4): 2.2828891
• Log P: 2.2828891
• Molar Refractivity: 77.4607 cm^3
• Polarizability: 29.838997 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