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

• ChemBase ID: 442355
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C/C=C/c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H26N4O/c1-17(26)25-13-9-19-20(23-16-22-19)21(25)10-14-24(15-11-21)12-5-8-18-6-3-2-4-7-18/h2-8,16H,9-15H2,1H3,(H,22,23)/b8-5+
• InChIKey: WWHNFIOWKPHOMD-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{1'-[(2E)-3-phenylprop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-acetyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2947167
• LogD (pH = 7.4): 0.68301743
• Log P: 1.425069
• Molar Refractivity: 105.0241 cm^3
• Polarizability: 39.946835 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.23
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3