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

• ChemBase ID: 467807
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(cc1)Cl)nc[nH]2
• InChI: InChI=1S/C20H25ClN4O2/c1-27-13-18(26)25-9-6-17-19(23-14-22-17)20(25)7-10-24(11-8-20)12-15-2-4-16(21)5-3-15/h2-5,14H,6-13H2,1H3,(H,22,23)
• InChIKey: BWPDPLSEPTXBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(4-chlorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{1'-[(4-chlorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• Synonyms: 1'-(4-chlorobenzyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1794474
• LogD (pH = 7.4): 0.7485057
• Log P: 1.2450765
• Molar Refractivity: 105.9637 cm^3
• Polarizability: 40.83399 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.32
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4