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

• ChemBase ID: 20789
• Molecular Formular: C19H21Cl2NO2
• Molecular Mass: 366.28154
• Monoisotopic Mass: 365.09493428
• SMILES: C(=O)(c1ccc(OCC2CCNCC2)cc1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C19H20ClNO2.ClH/c20-17-5-1-15(2-6-17)19(22)16-3-7-18(8-4-16)23-13-14-9-11-21-12-10-14;/h1-8,14,21H,9-13H2;1H
• InChIKey: BYDKLOHVORWMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09879203
• PubChem SID: 160984096
• PubChem CID: 45075360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7519103
• LogD (pH = 7.4): 1.2126812
• Log P: 3.9833312
• Molar Refractivity: 92.8759 cm^3
• Polarizability: 36.36431 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