5-methyl-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 452806
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1nc(no1)c1ccccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1onc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-25-10-7-16-18(22-14-21-16)20(25)8-11-26(12-9-20)13-17-23-19(24-27-17)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,21,22)
• InChIKey: RVKOITOXPGIDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5712696
• LogD (pH = 7.4): 0.9349375
• Log P: 1.7200978
• Molar Refractivity: 115.7885 cm^3
• Polarizability: 40.20874 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -2.75
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3