3-[(4-phenoxyphenyl)methyl]piperidine

• ChemBase ID: 811291
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: C1CCNCC1Cc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: C1CCC(CN1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H21NO/c1-2-6-17(7-3-1)20-18-10-8-15(9-11-18)13-16-5-4-12-19-14-16/h1-3,6-11,16,19H,4-5,12-14H2
• InChIKey: UTBQKZSFRVPFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-phenoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(4-phenoxyphenyl)methyl]piperidine
• Synonyms: 3-(4-PHENOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955288-26-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.87303275
• LogD (pH = 7.4): 1.413717
• Log P: 4.1011205
• Molar Refractivity: 82.2438 cm^3
• Polarizability: 32.48213 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%