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

• ChemBase ID: 577503
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C/C=C/c1ccccc1)nc[nH]2
• InChI: InChI=1S/C22H28N4O/c1-2-20(27)26-14-10-19-21(24-17-23-19)22(26)11-15-25(16-12-22)13-6-9-18-7-4-3-5-8-18/h3-9,17H,2,10-16H2,1H3,(H,23,24)/b9-6+
• InChIKey: QDASJQVIPKVEPN-RMKNXTFCSA-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}propan-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}propan-1-one
• Synonyms: 1'-[(2E)-3-phenylprop-2-en-1-yl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59417963
• LogD (pH = 7.4): 1.3835535
• Log P: 2.1256049
• Molar Refractivity: 109.651 cm^3
• Polarizability: 41.790947 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4