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

• ChemBase编号: 408955
• 分子式: C27H38N6O3
• 平均质量: 494.62902
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.50123
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.23743942
• LogD (pH = 7.4): 1.5124787
• Log P: 2.6867356
• 摩尔折射率: 140.2359 cm^3
• 极化性: 53.45618 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.5
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 8