2-methoxy-1-[1'-(1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 823437
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]n1)nc[nH]2
• InChI: InChI=1S/C17H22N6O3/c1-26-10-14(24)23-7-3-12-15(19-11-18-12)17(23)4-8-22(9-5-17)16(25)13-2-6-20-21-13/h2,6,11H,3-5,7-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: OQZWBXKOUWVGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(1H-pyrazole-3-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'-(1H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(1H-pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7668859
• LogD (pH = 7.4): -1.3249474
• Log P: -1.3123382
• Molar Refractivity: 94.8034 cm^3
• Polarizability: 35.34411 Å^3
• Polar Surface Area: 107.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.05
• LOG S: -1.37
• Polar Surface Area: 107.21 Å^2
• Rotatable Bonds: 3