[3-nitro-4-(piperidin-1-yl)phenyl]methanol

• ChemBase ID: 84722
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: [N+](=O)(c1c(ccc(c1)CO)N1CCCCC1)[O-]
• Canonical SMILES: OCc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C12H16N2O3/c15-9-10-4-5-11(12(8-10)14(16)17)13-6-2-1-3-7-13/h4-5,8,15H,1-3,6-7,9H2
• InChIKey: KEWKMSUQVJXYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-nitro-4-(piperidin-1-yl)phenyl]methanol
• IUPAC Traditional name: [3-nitro-4-(piperidin-1-yl)phenyl]methanol
• Synonyms: (3-nitro-4-piperidinophenyl)methanol

Database IDs

• MDL Number: MFCD01312995
• PubChem SID: 162071838
• PubChem CID: 28888517

CALCULATED PROPERTIES

• Acid pKa: 14.79734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.104232
• LogD (pH = 7.4): 2.1042895
• Log P: 2.1042902
• Molar Refractivity: 66.7692 cm^3
• Polarizability: 24.286932 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true