1-(3-ethoxy-4-nitrophenyl)piperidin-4-ol

• ChemBase ID: 279293
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: [N+](=O)(c1c(cc(N2CCC(CC2)O)cc1)OCC)[O-]
• Canonical SMILES: CCOc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)O
• InChI: InChI=1S/C13H18N2O4/c1-2-19-13-9-10(3-4-12(13)15(17)18)14-7-5-11(16)6-8-14/h3-4,9,11,16H,2,5-8H2,1H3
• InChIKey: OPFTWSQGCRYECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxy-4-nitrophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-ethoxy-4-nitrophenyl)piperidin-4-ol
• Synonyms: 1-(3-ethoxy-4-nitrophenyl)piperidin-4-ol

Database IDs

• MDL Number: MFCD19175034
• PubChem SID: 164335203
• PubChem CID: 54595229

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.538469
• LogD (pH = 7.4): 1.5384701
• Log P: 1.5384701
• Molar Refractivity: 72.7474 cm^3
• Polarizability: 26.836782 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%