2-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 783492
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1c(=O)n(ncc1N1CCCCC1)C/C=C/c1ccccc1
• Canonical SMILES: O=c1cc(cnn1C/C=C/c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H21N3O/c22-18-14-17(20-11-5-2-6-12-20)15-19-21(18)13-7-10-16-8-3-1-4-9-16/h1,3-4,7-10,14-15H,2,5-6,11-13H2/b10-7+
• InChIKey: MCIZXXGURZPEII-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-[(2E)-3-phenylprop-2-en-1-yl]-5-piperidin-1-ylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.78708
• LogD (pH = 7.4): 2.7870812
• Log P: 2.7870812
• Molar Refractivity: 91.625 cm^3
• Polarizability: 33.6374 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -3.69
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4