ethyl 3-nitro-4-(piperidin-1-yl)benzoate

• ChemBase ID: 123138
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1([N+](=O)[O-])c(N2CCCCC2)ccc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C14H18N2O4/c1-2-20-14(17)11-6-7-12(13(10-11)16(18)19)15-8-4-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: QFWSUBNSUPFIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-nitro-4-(piperidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-nitro-4-(piperidin-1-yl)benzoate
• Synonyms: ethyl 3-nitro-4-(piperidin-1-yl)benzoate

Database IDs

• PubChem SID: 162217491
• PubChem CID: 12493642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2319236
• LogD (pH = 7.4): 3.231925
• Log P: 3.231925
• Molar Refractivity: 76.7272 cm^3
• Polarizability: 28.11385 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true