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

• ChemBase ID: 218096
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)CCCc1ccccc1)CC3
• Canonical SMILES: O=C(NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c28-19(8-4-7-17-5-2-1-3-6-17)23-15-20(29)27-13-10-22(11-14-27)21-18(9-12-26-22)24-16-25-21/h1-3,5-6,16,26H,4,7-15H2,(H,23,28)(H,24,25)
• InChIKey: VINZFRPLNPSCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274006
• PubChem CID: 16408076

CALCULATED PROPERTIES

• Acid pKa: 12.730705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.091926
• LogD (pH = 7.4): -0.534209
• Log P: 0.3258262
• Molar Refractivity: 111.5256 cm^3
• Polarizability: 43.083717 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds