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

• ChemBase ID: 218958
• Molecular Formular: C24H33N5O2
• Molecular Mass: 423.55112
• Monoisotopic Mass: 423.26342532
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)CCCC)C)CC3
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)C
• InChI: InChI=1S/C24H33N5O2/c1-3-4-5-18-6-8-19(9-7-18)22(30)28-17(2)23(31)29-14-11-24(12-15-29)21-20(10-13-27-24)25-16-26-21/h6-9,16-17,27H,3-5,10-15H2,1-2H3,(H,25,26)(H,28,30)/t17-/m0/s1
• InChIKey: IGBJBLRTTQFEDU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274868
• PubChem CID: 16408894

CALCULATED PROPERTIES

• Acid pKa: 12.9579525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5453374
• LogD (pH = 7.4): 1.0123806
• Log P: 1.8724151
• Molar Refractivity: 121.6103 cm^3
• Polarizability: 46.47005 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