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

• ChemBase ID: 218131
• Molecular Formular: C21H26ClN5O2
• Molecular Mass: 415.91644
• Monoisotopic Mass: 415.17750278
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)Cc1ccc(Cl)cc1)C)CC3
• Canonical SMILES: O=C(N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN5O2/c1-14(26-18(28)12-15-2-4-16(22)5-3-15)20(29)27-10-7-21(8-11-27)19-17(6-9-25-21)23-13-24-19/h2-5,13-14,25H,6-12H2,1H3,(H,23,24)(H,26,28)/t14-/m0/s1
• InChIKey: JEZQKGIJXMVCTQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274041
• PubChem CID: 16408109

CALCULATED PROPERTIES

• Acid pKa: 12.004258
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8082509
• LogD (pH = 7.4): -0.25054276
• Log P: 0.6094978
• Molar Refractivity: 111.6223 cm^3
• Polarizability: 43.129 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