2-methoxy-1-{1'-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 851734
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cn1ncc(c1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ncc(c1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-14-9-22-24(10-14)11-16(26)23-7-4-19(5-8-23)18-15(20-13-21-18)3-6-25(19)17(27)12-28-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: CPQLGFZKJDEMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-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'-[2-(4-methylpyrazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-(methoxyacetyl)-1'-[(4-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6953329
• LogD (pH = 7.4): -1.2527856
• Log P: -1.2406907
• Molar Refractivity: 114.261 cm^3
• Polarizability: 39.12595 Å^3
• Polar Surface Area: 96.35 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: -0.11
• LOG S: -3.23
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 4