N-[4-(3-methylphenyl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 707343
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1cnncc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1ccnnc1
• InChI: InChI=1S/C24H24N4O2/c1-17-3-2-4-20(15-17)18-5-7-22(8-6-18)27-23(29)19-10-13-28(14-11-19)24(30)21-9-12-25-26-16-21/h2-9,12,15-16,19H,10-11,13-14H2,1H3,(H,27,29)
• InChIKey: FBVIBWVHDATJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methylphenyl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3-methylphenyl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(3'-methylbiphenyl-4-yl)-1-(pyridazin-4-ylcarbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7418485
• LogD (pH = 7.4): 2.741855
• Log P: 2.7418551
• Molar Refractivity: 119.4728 cm^3
• Polarizability: 45.204624 Å^3
• Polar Surface Area: 75.19 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: 1.83
• LOG S: -3.68
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4