2-methoxy-1-{1'-[2-(pyridin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 865899
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1cccnc1)nc[nH]2
• InChI: InChI=1S/C20H25N5O3/c1-28-13-18(27)25-8-4-16-19(23-14-22-16)20(25)5-9-24(10-6-20)17(26)11-15-3-2-7-21-12-15/h2-3,7,12,14H,4-6,8-11,13H2,1H3,(H,22,23)
• InChIKey: AFWKDIJUQVHUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[2-(pyridin-3-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-(pyridin-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(pyridin-3-ylacetyl)-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): -1.775453
• LogD (pH = 7.4): -1.25312
• Log P: -1.2398796
• Molar Refractivity: 103.3825 cm^3
• Polarizability: 39.619823 Å^3
• Polar Surface Area: 91.42 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: -0.44
• LOG S: -1.63
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4