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

• ChemBase ID: 864864
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCn1cncn1
• InChI: InChI=1S/C17H23N7O2/c1-13(25)24-7-2-14-16(20-11-19-14)17(24)4-8-22(9-5-17)15(26)3-6-23-12-18-10-21-23/h10-12H,2-9H2,1H3,(H,19,20)
• InChIKey: GKHDJIBSTXMDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.484297
• LogD (pH = 7.4): -2.041595
• Log P: -2.0294974
• Molar Refractivity: 106.6399 cm^3
• Polarizability: 35.79528 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.33
• LOG S: -1.98
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 3