2-methoxy-1-[1'-(5-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 708847
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1sc(cc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)C)nc[nH]2
• InChI: InChI=1S/C19H24N4O3S/c1-13-3-4-15(27-13)18(25)22-9-6-19(7-10-22)17-14(20-12-21-17)5-8-23(19)16(24)11-26-2/h3-4,12H,5-11H2,1-2H3,(H,20,21)
• InChIKey: UMZXOPGOJWOROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(5-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1'-(5-methylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-[(5-methyl-2-thienyl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1018303
• LogD (pH = 7.4): 0.54427606
• Log P: 0.55636966
• Molar Refractivity: 103.4342 cm^3
• Polarizability: 38.931606 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.74
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3