N-{[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 568471
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: N1=C(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-28-23(30)14-13-22(27-28)25(32)29-15-5-6-18(17-29)16-26-24(31)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-17H2,1H3,(H,26,31)
• InChIKey: ULZUKUMEVYVOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-({1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4349613
• LogD (pH = 7.4): 2.4349618
• Log P: 2.4349618
• Molar Refractivity: 123.0261 cm^3
• Polarizability: 47.88777 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -5.77
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5