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

• ChemBase ID: 475145
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1nocc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1nocc1)nc[nH]2
• InChI: InChI=1S/C18H25N5O2/c1-2-3-8-23-9-4-14-16(20-13-19-14)18(23)6-10-22(11-7-18)17(24)15-5-12-25-21-15/h5,12-13H,2-4,6-11H2,1H3,(H,19,20)
• InChIKey: AJLAAEMLWPMKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.289727
• LogD (pH = 7.4): 0.26568884
• Log P: 1.0191494
• Molar Refractivity: 95.707 cm^3
• Polarizability: 35.837307 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.06
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4