2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzonitrile

• ChemBase ID: 628281
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C23H27N5O/c24-14-18-4-1-2-5-19(18)15-27-12-9-23(10-13-27)21-20(25-16-26-21)8-11-28(23)22(29)17-6-3-7-17/h1-2,4-5,16-17H,3,6-13,15H2,(H,25,26)
• InChIKey: VYXIAGACVPDULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.075303294
• LogD (pH = 7.4): 1.6538309
• Log P: 1.8956144
• Molar Refractivity: 112.4273 cm^3
• Polarizability: 43.047493 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: 1.38
• LOG S: -3.48
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3