1-benzyl-4-(nitromethyl)piperidin-4-ol

• ChemBase ID: 63671
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(ccccc1)CN1CCC(C[N+](=O)[O-])(O)CC1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccccc1)C[N+](=O)[O-]
• InChI: InChI=1S/C13H18N2O3/c16-13(11-15(17)18)6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-11H2
• InChIKey: KROYZEIFJNHYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(nitromethyl)piperidin-4-ol
• IUPAC Traditional name: 1-benzyl-4-(nitromethyl)piperidin-4-ol
• Synonyms: 1-Benzyl-4-(nitromethyl)piperidin-4-ol

Database IDs

• CAS Number: 34259-89-7
• MDL Number: MFCD11840355
• PubChem SID: 162029410
• PubChem CID: 49759225

CALCULATED PROPERTIES

• Acid pKa: 6.8715043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.745588
• LogD (pH = 7.4): -0.58097976
• Log P: -0.6052453
• Molar Refractivity: 68.8332 cm^3
• Polarizability: 26.544765 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false