1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)piperidine

• ChemBase ID: 129000
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: O1c2c(OC(C1)CN1CCCCC1)cccc2
• Canonical SMILES: C1CCN(CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
• InChIKey: LYKMMUBOEFYJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)piperidine
• IUPAC Traditional name: piperoxan
• Synonyms: Piperoxan

Database IDs

• CAS Number: 59-39-2
• PubChem SID: 162223302
• PubChem CID: 6040
• CHEMBL: 31836
• Chemspider ID: 5817
• Unique Ingredient Identifier: 9ZCS27634Y
• Wikipedia Title: Piperoxan

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35991254
• LogD (pH = 7.4): 1.4070191
• Log P: 2.4151561
• Molar Refractivity: 66.8467 cm^3
• Polarizability: 26.483206 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled