4-nitro-N-[2-(piperidin-1-yl)ethyl]benzamide

• ChemBase ID: 41719
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: C1CN(CCC1)CCNC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])NCCN1CCCCC1
• InChI: InChI=1S/C14H19N3O3/c18-14(12-4-6-13(7-5-12)17(19)20)15-8-11-16-9-2-1-3-10-16/h4-7H,1-3,8-11H2,(H,15,18)
• InChIKey: OLFLFCAHZFGBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-[2-(piperidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 4-nitro-N-[2-(piperidin-1-yl)ethyl]benzamide
• Synonyms: 4-Nitro-N-(2-piperidinoethyl)benzenecarboxamide

Database IDs

• CAS Number: 1664-31-9
• MDL Number: MFCD00503226
• PubChem SID: 162046482
• PubChem CID: 1492595

CALCULATED PROPERTIES

• Acid pKa: 13.856288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7243437
• LogD (pH = 7.4): 1.0486493
• Log P: 1.856557
• Molar Refractivity: 77.5189 cm^3
• Polarizability: 28.731085 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%