2-chloro-1-(3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 62015
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: N1(C(=O)CCl)CC(c2ccccc2)CCC1
• Canonical SMILES: ClCC(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C13H16ClNO/c14-9-13(16)15-8-4-7-12(10-15)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
• InChIKey: UBQZJYWBYCNCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-phenylpiperidin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(3-phenyl-piperidin-1-yl)-ethanone

Database IDs

• MDL Number: MFCD08899270
• PubChem SID: 162027754
• PubChem CID: 22288262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3035505
• LogD (pH = 7.4): 2.3035505
• Log P: 2.3035505
• Molar Refractivity: 65.7211 cm^3
• Polarizability: 25.515478 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false