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

• ChemBase ID: 820326
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H25N5O/c23-13-17-3-1-2-4-18(17)14-26-11-8-22(9-12-26)20-19(24-15-25-20)7-10-27(22)21(28)16-5-6-16/h1-4,15-16H,5-12,14H2,(H,24,25)
• InChIKey: IAVAGDJSUYAYCL-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'-ylmethyl}benzonitrile
• IUPAC Traditional name: 2-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzonitrile
• Synonyms: 2-{[5-(cyclopropylcarbonyl)-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): -0.5198714
• LogD (pH = 7.4): 1.2092621
• Log P: 1.4510458
• Molar Refractivity: 107.8263 cm^3
• Polarizability: 41.20589 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: 0.81
• LOG S: -2.89
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3