1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 479510
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCc1ccncc1
• InChI: InChI=1S/C22H27N5O2/c28-19(4-1-16-5-10-23-11-6-16)26-13-8-22(9-14-26)20-18(24-15-25-20)7-12-27(22)21(29)17-2-3-17/h5-6,10-11,15,17H,1-4,7-9,12-14H2,(H,24,25)
• InChIKey: AVTWDAHEUGCBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(3-pyridin-4-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.23
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.54

JChem

• Molar Refractivity: 108.9293 cm^3
• Polarizability: 41.85758 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41251242
• LogD (pH = 7.4): 0.1447716
• Log P: 0.15860684