4-bromo-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

• ChemBase ID: 218109
• Molecular Formular: C26H28BrN5O2
• Molecular Mass: 522.43682
• Monoisotopic Mass: 521.14263716
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)Br)Cc1ccccc1)CC3
• Canonical SMILES: Brc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C26H28BrN5O2/c27-20-8-6-19(7-9-20)24(33)31-22(16-18-4-2-1-3-5-18)25(34)32-14-11-26(12-15-32)23-21(10-13-30-26)28-17-29-23/h1-9,17,22,30H,10-16H2,(H,28,29)(H,31,33)/t22-/m0/s1
• InChIKey: UNOOOKSQFZFKDO-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide
• IUPAC Traditional name: 4-bromo-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

Database IDs

• PubChem SID: 164274019
• PubChem CID: 16408087

CALCULATED PROPERTIES

• Acid pKa: 12.954299
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.032614272
• LogD (pH = 7.4): 1.5903322
• Log P: 2.4503667
• Molar Refractivity: 135.0079 cm^3
• Polarizability: 51.504932 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds