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

• ChemBase编号: 538209
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H32N6O3/c1-31-17-10-19-6-3-5-12-29(19)23(30)18-32-22-9-8-21(25-26-22)28-15-13-27(14-16-28)20-7-2-4-11-24-20/h2,4,7-9,11,19H,3,5-6,10,12-18H2,1H3
• InChIKey: WYNAULNGHAEYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyethyl)piperidin-1-yl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethan-1-one
• IUPAC传统名: 1-[2-(2-methoxyethyl)piperidin-1-yl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethanone
• 别名: 3-{2-[2-(2-methoxyethyl)-1-piperidinyl]-2-oxoethoxy}-6-[4-(2-pyridinyl)-1-piperazinyl]pyridazine

理论计算性质

JChem

• Acid pKa: 16.493242
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2040029
• LogD (pH = 7.4): 2.0296814
• Log P: 2.0716262
• 摩尔折射率: 125.4097 cm^3
• 极化性: 46.452885 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -5.0
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7