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

• ChemBase ID: 584687
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C/C=C/c1ccccc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C24H30N4O/c29-23(20-9-4-10-20)28-15-11-21-22(26-18-25-21)24(28)12-16-27(17-13-24)14-5-8-19-6-2-1-3-7-19/h1-3,5-8,18,20H,4,9-17H2,(H,25,26)/b8-5+
• InChIKey: MDEJXOWYJDLFNE-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-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: 12.349998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07035013
• LogD (pH = 7.4): 1.9073828
• Log P: 2.6494339
• Molar Refractivity: 117.0243 cm^3
• Polarizability: 44.745922 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: 2.66
• LOG S: -4.32
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4