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

• ChemBase ID: 748416
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2
• InChI: InChI=1S/C18H25N5O2/c1-3-16(24)23-7-4-15-17(20-12-19-15)18(23)5-8-22(9-6-18)11-14-10-13(2)21-25-14/h10,12H,3-9,11H2,1-2H3,(H,19,20)
• InChIKey: WCFXNQFMRWVUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3888113
• LogD (pH = 7.4): -0.49446934
• Log P: -0.06839412
• Molar Refractivity: 95.2434 cm^3
• Polarizability: 36.033226 Å^3
• Polar Surface Area: 78.26 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: -0.14
• LOG S: -2.89
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3