2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 408955
• Molecular Formular: C27H38N6O3
• Molecular Mass: 494.62902
• Monoisotopic Mass: 494.30053911
• SMILES: N1(C(=O)COc2nnc(N3CCN(CC3)C3CCCCC3)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)COc1ccc(nn1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C27H38N6O3/c34-27(33-14-6-10-24(19-33)35-20-22-7-4-5-13-28-22)21-36-26-12-11-25(29-30-26)32-17-15-31(16-18-32)23-8-2-1-3-9-23/h4-5,7,11-13,23-24H,1-3,6,8-10,14-21H2
• InChIKey: AOEZKJYICTYXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-(4-cyclohexyl-1-piperazinyl)-6-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethoxy}pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.50123
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.23743942
• LogD (pH = 7.4): 1.5124787
• Log P: 2.6867356
• Molar Refractivity: 140.2359 cm^3
• Polarizability: 53.45618 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.21
• LOG S: -4.5
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 8