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

• ChemBase ID: 405075
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cc(no1)c1ccccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1onc(c1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H25N5O/c1-25-10-7-18-20(23-15-22-18)21(25)8-11-26(12-9-21)14-17-13-19(24-27-17)16-5-3-2-4-6-16/h2-6,13,15H,7-12,14H2,1H3,(H,22,23)
• InChIKey: ONYZFXGOZUXKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0691803
• LogD (pH = 7.4): 0.62340647
• Log P: 1.9058812
• Molar Refractivity: 106.518 cm^3
• Polarizability: 41.7714 Å^3
• Polar Surface Area: 61.19 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: 0.93
• LOG S: -1.63
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3