3-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile

• ChemBase ID: 755345
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H27N5O/c1-16(2)14-27-9-6-19-20(25-15-24-19)22(27)7-10-26(11-8-22)21(28)18-5-3-4-17(12-18)13-23/h3-5,12,15-16H,6-11,14H2,1-2H3,(H,24,25)
• InChIKey: ROIIWBVTFXLLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile
• IUPAC Traditional name: 3-{[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile
• Synonyms: 3-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4787886
• LogD (pH = 7.4): 1.0903463
• Log P: 2.045254
• Molar Refractivity: 110.2292 cm^3
• Polarizability: 41.64191 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.62
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3