3-[4-(4-chlorobenzoyl)phenoxy]piperidine

• ChemBase ID: 20887
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: C(=O)(c1ccc(OC2CNCCC2)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)OC1CCCNC1
• InChI: InChI=1S/C18H18ClNO2/c19-15-7-3-13(4-8-15)18(21)14-5-9-16(10-6-14)22-17-2-1-11-20-12-17/h3-10,17,20H,1-2,11-12H2
• InChIKey: WGTGNCXIULQFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorobenzoyl)phenoxy]piperidine
• IUPAC Traditional name: 3-[4-(4-chlorobenzoyl)phenoxy]piperidine
• Synonyms: (4-Chlorophenyl)[4-(3-piperidinyloxy)phenyl]-methanone

Database IDs

• MDL Number: MFCD08687460
• PubChem SID: 160984194
• PubChem CID: 45075415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8344059
• LogD (pH = 7.4): 2.0498636
• Log P: 3.9801333
• Molar Refractivity: 87.8371 cm^3
• Polarizability: 34.521626 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false