1-[4-(benzyloxy)piperidin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 260618
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: N1(C(=O)CCl)CCC(CC1)OCc1ccccc1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C14H18ClNO2/c15-10-14(17)16-8-6-13(7-9-16)18-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2
• InChIKey: QUABQIFUHVKLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)piperidin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)piperidin-1-yl]-2-chloroethanone
• Synonyms: 1-[4-(benzyloxy)piperidin-1-yl]-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD18483135
• PubChem SID: 164316528
• PubChem CID: 52908104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6400669
• LogD (pH = 7.4): 1.6400669
• Log P: 1.6400669
• Molar Refractivity: 72.1006 cm^3
• Polarizability: 28.058094 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%