1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase ID: 757542
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H26N6O/c1-14-24-16-4-3-15(11-18(16)25-14)12-19(28)27-9-6-21(7-10-27)20-17(22-13-23-20)5-8-26(21)2/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: BARFMDFUSCVLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 5-methyl-1'-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.493397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1793578
• LogD (pH = 7.4): -0.047121357
• Log P: 0.33434296
• Molar Refractivity: 108.166 cm^3
• Polarizability: 42.423363 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.79
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2