3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase ID: 469582
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2c(c(O)ccc2)C)CC1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-13-16(4-3-5-17(13)24)19(26)20-11-14-6-8-23(9-7-14)15-10-18(25)22(2)21-12-15/h3-5,10,12,14,24H,6-9,11H2,1-2H3,(H,20,26)
• InChIKey: PZQQVANQMPJPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}benzamide
• Synonyms: 3-hydroxy-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.28354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1569095
• LogD (pH = 7.4): 1.1513743
• Log P: 1.1569821
• Molar Refractivity: 101.888 cm^3
• Polarizability: 37.1875 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -1.96
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4