3-nitro-N-{1-phenyl-5-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}benzamide

• ChemBase ID: 798293
• Molecular Formular: C26H25N5O3
• Molecular Mass: 455.5084
• Monoisotopic Mass: 455.19573969
• SMILES: c1(cc(ccc1)[N+](=O)[O-])C(=O)Nc1n(c2c(n1)cc(cc2)CN1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])Nc1nc2c(n1c1ccccc1)ccc(c2)CN1CCCCC1
• InChI: InChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
• InChIKey: IEOZVBDPTHRYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-{1-phenyl-5-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}benzamide
• IUPAC Traditional name: 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1,3-benzodiazol-2-yl]benzamide
• Synonyms: 3-nitro-n-(1-phenyl-5-(1-piperidinylmethyl)-1h-benzimidazol-2-yl)benzamide

Database IDs

• CAS Number: 509093-77-0

CALCULATED PROPERTIES

• Acid pKa: 11.314499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4989135
• LogD (pH = 7.4): 4.134289
• Log P: 5.64902
• Molar Refractivity: 141.9741 cm^3
• Polarizability: 51.238285 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%