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

• ChemBase ID: 730630
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c(noc1)c1ccccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1conc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-25-10-7-17-19(23-14-22-17)21(25)8-11-26(12-9-21)20(27)16-13-28-24-18(16)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,22,23)
• InChIKey: UQSJLJNPQDSYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2913323
• LogD (pH = 7.4): 1.0572994
• Log P: 1.3424758
• Molar Refractivity: 106.9696 cm^3
• Polarizability: 41.230034 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -3.06
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2