1-(3-bromobenzoyl)piperidine

• ChemBase ID: 75829
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(C(=O)c2cc(ccc2)Br)CCCCC1
• Canonical SMILES: Brc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C12H14BrNO/c13-11-6-4-5-10(9-11)12(15)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2
• InChIKey: MFQIJRCKRUAHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobenzoyl)piperidine
• IUPAC Traditional name: 1-(3-bromobenzoyl)piperidine
• Synonyms: (3-Bromophenyl)(piperidin-1-yl)methanone; 1-(3-Bromobenzoyl)piperidine

Database IDs

• CAS Number: 59507-53-8
• MDL Number: MFCD00194116
• PubChem SID: 162040747
• PubChem CID: 787098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8903568
• LogD (pH = 7.4): 2.890357
• Log P: 2.890357
• Molar Refractivity: 64.6946 cm^3
• Polarizability: 24.411293 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant