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

• ChemBase ID: 218320
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)Cc1cc(ccc1)C)CC3
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C21H27N5O2/c1-15-3-2-4-16(11-15)12-18(27)22-13-19(28)26-9-6-21(7-10-26)20-17(5-8-25-21)23-14-24-20/h2-4,11,14,25H,5-10,12-13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: SHISZPBHIJLIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274230
• PubChem CID: 16408291

CALCULATED PROPERTIES

• Acid pKa: 12.67699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4676418
• LogD (pH = 7.4): -0.9099251
• Log P: -0.04988974
• Molar Refractivity: 107.3648 cm^3
• Polarizability: 41.16623 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds