2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide

• ChemBase ID: 323558
• Molecular Formular: C28H40N6O2
• Molecular Mass: 492.6562
• Monoisotopic Mass: 492.32127455
• SMILES: N1(c2nnc(OCC(=O)NC3CCN(c4cc(ccc4)C)CC3)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1cccc(c1)C)COc1ccc(nn1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C28H40N6O2/c1-22-6-5-9-25(20-22)32-14-12-23(13-15-32)29-27(35)21-36-28-11-10-26(30-31-28)34-18-16-33(17-19-34)24-7-3-2-4-8-24/h5-6,9-11,20,23-24H,2-4,7-8,12-19,21H2,1H3,(H,29,35)
• InChIKey: LEAWNNRUZXTHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• Synonyms: 2-{[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}-N-[1-(3-methylphenyl)-4-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824845
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6858878
• LogD (pH = 7.4): 2.7083294
• Log P: 3.8875456
• Molar Refractivity: 146.1418 cm^3
• Polarizability: 54.71975 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -6.54
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7