3-[4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine

• ChemBase ID: 20703
• Molecular Formular: C21H27NO
• Molecular Mass: 309.44518
• Monoisotopic Mass: 309.20926449
• SMILES: C(c1ccc(OCC2CNCCC2)cc1)(c1ccccc1)(C)C
• Canonical SMILES: CC(c1ccccc1)(c1ccc(cc1)OCC1CCCNC1)C
• InChI: InChI=1S/C21H27NO/c1-21(2,18-8-4-3-5-9-18)19-10-12-20(13-11-19)23-16-17-7-6-14-22-15-17/h3-5,8-13,17,22H,6-7,14-16H2,1-2H3
• InChIKey: CEADWIJTPPOBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine
• IUPAC Traditional name: 3-[4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine
• Synonyms: 3-{[4-(1-Methyl-1-phenylethyl)phenoxy]-methyl}piperidine

Database IDs

• MDL Number: MFCD08688341
• PubChem SID: 160984010
• PubChem CID: 45075335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4184632
• LogD (pH = 7.4): 2.0760505
• Log P: 4.6403503
• Molar Refractivity: 106.6521 cm^3
• Polarizability: 37.959553 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false