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

• ChemBase ID: 457244
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: N1=C(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)CCC(=O)N1
• Canonical SMILES: COCCN(C(=O)C1=NNC(=O)CC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H32N4O4/c1-29-14-13-26(22(28)19-7-8-21(27)24-23-19)15-17-9-11-25(12-10-17)16-18-5-3-4-6-20(18)30-2/h3-6,17H,7-16H2,1-2H3,(H,24,27)
• InChIKey: GDXUHZHZIAFKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642514
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6087586
• LogD (pH = 7.4): 0.15597293
• Log P: 1.1849372
• Molar Refractivity: 115.1663 cm^3
• Polarizability: 44.39152 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -2.52
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7