2-(4-benzylpiperidin-1-yl)-5-nitrobenzoic acid

• ChemBase ID: 231805
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(c(N2CCC(Cc3ccccc3)CC2)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCC(CC1)Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H20N2O4/c22-19(23)17-13-16(21(24)25)6-7-18(17)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23)
• InChIKey: CJAVNYJBBIGXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoic acid
• Synonyms: 2-(4-Benzyl-piperidin-1-yl)-5-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03978341
• PubChem SID: 164287715
• PubChem CID: 3843299

CALCULATED PROPERTIES

• Acid pKa: 4.099414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.980241
• LogD (pH = 7.4): 1.295262
• Log P: 4.3946147
• Molar Refractivity: 96.4541 cm^3
• Polarizability: 35.50356 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.42

Product Information

• Purity: 95%