N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 457196
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1=C(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)CCC(=O)N1C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1=NN(C(=O)CC1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H32N4O3/c1-24-13-10-18(11-14-24)16-26(15-12-17-4-6-19(29-3)7-5-17)22(28)20-8-9-21(27)25(2)23-20/h4-7,18H,8-16H2,1-3H3
• InChIKey: OSPSAEAWTWNIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methyl-4-piperidinyl)methyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4325751
• LogD (pH = 7.4): 0.18197279
• Log P: 1.74425
• Molar Refractivity: 113.7745 cm^3
• Polarizability: 43.686047 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -2.45
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6