2-chloro-1-{4-[2-(4-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 254015
• Molecular Formular: C16H22ClNO
• Molecular Mass: 279.80498
• Monoisotopic Mass: 279.13899201
• SMILES: N1(C(=O)CCl)CCC(CC1)CCc1ccc(cc1)C
• Canonical SMILES: ClCC(=O)N1CCC(CC1)CCc1ccc(cc1)C
• InChI: InChI=1S/C16H22ClNO/c1-13-2-4-14(5-3-13)6-7-15-8-10-18(11-9-15)16(19)12-17/h2-5,15H,6-12H2,1H3
• InChIKey: VQPDBJUTYVZYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[2-(4-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[2-(4-methylphenyl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 2-chloro-1-{4-[2-(4-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD12542955
• PubChem SID: 164309925
• PubChem CID: 43132172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6281555
• LogD (pH = 7.4): 3.6281555
• Log P: 3.6281555
• Molar Refractivity: 80.0413 cm^3
• Polarizability: 30.885136 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%