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

• ChemBase ID: 681184
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H23N5O2/c23-13-16-3-1-2-4-17(16)21(29)26-11-8-22(9-12-26)19-18(24-14-25-19)7-10-27(22)20(28)15-5-6-15/h1-4,14-15H,5-12H2,(H,24,25)
• InChIKey: SJLIIFSOJBHKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• IUPAC Traditional name: 2-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• Synonyms: 2-{[5-(cyclopropylcarbonyl)-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: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35308787
• LogD (pH = 7.4): 0.7955471
• Log P: 0.8076414
• Molar Refractivity: 108.1554 cm^3
• Polarizability: 40.695915 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -3.38
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 2