2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 747320
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)Cc2c(ccc(c2)C)C)CC1)C
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-4-5-16(2)18(10-15)11-20(26)22-13-17-6-8-25(9-7-17)19-12-21(27)24(3)23-14-19/h4-5,10,12,14,17H,6-9,11,13H2,1-3H3,(H,22,26)
• InChIKey: GSDQWMADISNJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• Synonyms: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9541328
• LogD (pH = 7.4): 1.9541341
• Log P: 1.9541341
• Molar Refractivity: 108.9997 cm^3
• Polarizability: 40.37732 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -3.05
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5