1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 731211
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: N1=C(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N4O3/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)26-24(31)20-9-5-13-29(16-20)25(32)22-11-12-23(30)28(2)27-22/h3-4,6-8,10,14-15,20H,5,9,11-13,16H2,1-2H3,(H,26,31)
• InChIKey: IHICMOSTPDVYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2253468
• LogD (pH = 7.4): 3.2253468
• Log P: 3.2253468
• Molar Refractivity: 124.3572 cm^3
• Polarizability: 48.016434 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -7.0
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4