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

• ChemBase ID: 218606
• Molecular Formular: C19H22BrN5O2
• Molecular Mass: 432.31428
• Monoisotopic Mass: 431.09568697
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)c1cc(Br)ccc1)CC3
• Canonical SMILES: Brc1cccc(c1)C(=O)NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C19H22BrN5O2/c20-14-3-1-2-13(10-14)18(27)21-11-16(26)25-8-5-19(6-9-25)17-15(4-7-24-19)22-12-23-17/h1-3,10,12,24H,4-9,11H2,(H,21,27)(H,22,23)
• InChIKey: PAKXOKBZCKWNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274516
• PubChem CID: 16408559

CALCULATED PROPERTIES

• Acid pKa: 12.950467
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1924765
• LogD (pH = 7.4): -0.63475853
• Log P: 0.22527611
• Molar Refractivity: 105.895 cm^3
• Polarizability: 40.172504 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds