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

• ChemBase ID: 261017
• Molecular Formular: C19H20FNO3
• Molecular Mass: 329.3654032
• Monoisotopic Mass: 329.14272173
• SMILES: c12cc(OCC3C(c4ccc(cc4)F)CCNC3)ccc1OCO2
• Canonical SMILES: Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20FNO3/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
• InChIKey: AHOUBRCZNHFOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00868053
• PubChem SID: 164316927
• PubChem CID: 4691

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

• Hydrophobicity(logP): 3.838

Product Information

• Purity: 95%