1-(4-nitrobenzoyl)piperidin-4-amine hydrochloride

• ChemBase ID: 34060
• Molecular Formular: C12H16ClN3O3
• Molecular Mass: 285.72674
• Monoisotopic Mass: 285.08801907
• SMILES: c1cc(ccc1[N+](=O)[O-])C(=O)N1CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C12H15N3O3.ClH/c13-10-5-7-14(8-6-10)12(16)9-1-3-11(4-2-9)15(17)18;/h1-4,10H,5-8,13H2;1H
• InChIKey: GGMUXGLGLWFEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(4-nitrobenzoyl)piperidin-4-amine hydrochloride
• Synonyms: 1-(4-Nitrobenzoyl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD08690147
• PubChem SID: 160997367
• PubChem CID: 44120475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5954266
• LogD (pH = 7.4): -2.0264845
• Log P: 0.42240024
• Molar Refractivity: 67.6363 cm^3
• Polarizability: 25.06535 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false