1-[1'-(1-benzofuran-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 778928
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H26N4O3/c1-28-14-20(27)26-9-6-18-21(24-15-23-18)22(26)7-10-25(11-8-22)13-17-12-16-4-2-3-5-19(16)29-17/h2-5,12,15H,6-11,13-14H2,1H3,(H,23,24)
• InChIKey: BKCHCKBUVUWLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3500185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3691702
• LogD (pH = 7.4): -0.3917745
• Log P: 0.7201563
• Molar Refractivity: 109.8775 cm^3
• Polarizability: 43.330864 Å^3
• Polar Surface Area: 74.6 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: 1.36
• LOG S: -3.24
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4