1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 243494
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H15ClN2O2/c15-9-13(18)17-7-5-10(6-8-17)14-16-11-3-1-2-4-12(11)19-14/h1-4,10H,5-9H2
• InChIKey: DUKMRADGWGAUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-chloroethanone
• Synonyms: 2-[1-(chloroacetyl)piperidin-4-yl]-1,3-benzoxazole

Database IDs

• MDL Number: MFCD06378232
• PubChem SID: 164299404
• PubChem CID: 2525981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6937934
• LogD (pH = 7.4): 1.6937941
• Log P: 1.6937941
• Molar Refractivity: 71.9145 cm^3
• Polarizability: 29.02113 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%