1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 737270
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1=C(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)CCC(=O)N1C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1=NN(C(=O)CC1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16(2)13-17-6-8-18(9-7-17)14-26-12-4-5-19(15-26)23-22(28)20-10-11-21(27)25(3)24-20/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,23,28)
• InChIKey: LBDNNEGSTWBOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58826387
• LogD (pH = 7.4): 2.3546386
• Log P: 3.075964
• Molar Refractivity: 111.4126 cm^3
• Polarizability: 42.92492 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.51
• LOG S: -5.04
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5