4-(naphthalen-2-ylmethoxy)piperidine

• ChemBase ID: 128097
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: C1CNCCC1OCc1cc2ccccc2cc1
• Canonical SMILES: N1CCC(CC1)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
• InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-ylmethoxy)piperidine
• IUPAC Traditional name: litoxetine
• Synonyms: Litoxetine

Database IDs

• CAS Number: 86811-09-8
• PubChem SID: 162222411
• PubChem CID: 65650
• CHEMBL: 471036
• Chemspider ID: 59087
• Unique Ingredient Identifier: 9980ST005G
• Wikipedia Title: Litoxetine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7376764
• LogD (pH = 7.4): -0.049253326
• Log P: 2.4822576
• Molar Refractivity: 74.2317 cm^3
• Polarizability: 30.472567 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true