3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride

• ChemBase ID: 121392
• Molecular Formular: C19H21ClFNO3
• Molecular Mass: 365.8263432
• Monoisotopic Mass: 365.11939944
• SMILES: c12cc(OCC3C(c4ccc(cc4)F)CCNC3)ccc1OCO2.Cl
• Canonical SMILES: Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H
• InChIKey: GELRVIPPMNMYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride
• Synonyms: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine hydrochloride; 3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD09152742
• PubChem SID: 162215745
• PubChem CID: 9951025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.055298023
• LogD (pH = 7.4): 0.82675153
• Log P: 3.1482487
• Molar Refractivity: 88.0237 cm^3
• Polarizability: 34.4942 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 4.238

Product Information

• Purity: 95%
• Salt Data: HCl