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

• ChemBase ID: 20702
• Molecular Formular: C19H20ClNO2
• Molecular Mass: 329.8206
• Monoisotopic Mass: 329.11825657
• SMILES: C(=O)(c1ccc(OCC2CNCCC2)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)OCC1CCCNC1
• InChI: InChI=1S/C19H20ClNO2/c20-17-7-3-15(4-8-17)19(22)16-5-9-18(10-6-16)23-13-14-2-1-11-21-12-14/h3-10,14,21H,1-2,11-13H2
• InChIKey: UIRUMNBSFQDBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687458
• PubChem SID: 160984009
• PubChem CID: 45075334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8080652
• LogD (pH = 7.4): 1.5412104
• Log P: 4.024888
• Molar Refractivity: 92.7771 cm^3
• Polarizability: 36.364307 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false