4-[(4-nitrophenyl)methoxy]piperidine

• ChemBase ID: 117772
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: [N+](=O)(c1ccc(COC2CCNCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)COC1CCNCC1
• InChI: InChI=1S/C12H16N2O3/c15-14(16)11-3-1-10(2-4-11)9-17-12-5-7-13-8-6-12/h1-4,12-13H,5-9H2
• InChIKey: STYDXIWJEWJPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-nitrophenyl)methoxy]piperidine
• IUPAC Traditional name: 4-[(4-nitrophenyl)methoxy]piperidine
• Synonyms: 4-[(4-nitrobenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD16661093
• PubChem SID: 162089865
• PubChem CID: 43346308

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.787169
• LogD (pH = 7.4): -1.098746
• Log P: 1.4327649
• Molar Refractivity: 65.1062 cm^3
• Polarizability: 24.731707 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.193

Product Information

• Purity: 95+%
• Salt Data: HCl