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

• ChemBase ID: 217931
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CNC(=O)Cc1ccc(cc1)OCC)CC3
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)NCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C22H29N5O3/c1-2-30-17-5-3-16(4-6-17)13-19(28)23-14-20(29)27-11-8-22(9-12-27)21-18(7-10-26-22)24-15-25-21/h3-6,15,26H,2,7-14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: LXKFSIOPKHWHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 164273841
• PubChem CID: 16407920

CALCULATED PROPERTIES

• Acid pKa: 12.588016
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7819264
• LogD (pH = 7.4): -1.2242101
• Log P: -0.36417443
• Molar Refractivity: 113.5354 cm^3
• Polarizability: 43.770737 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds