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

• ChemBase编号: 415393
• 分子式: C25H32N8O2
• 平均质量: 476.57398
• 单一同位素质量: 476.2648223
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H32N8O2/c34-25(33-12-4-2-5-21(33)9-13-30-14-11-26-20-30)19-35-24-8-7-23(28-29-24)32-17-15-31(16-18-32)22-6-1-3-10-27-22/h1,3,6-8,10-11,14,20-21H,2,4-5,9,12-13,15-19H2
• InChIKey: ZDOUERDCNLMRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-imidazol-1-yl)ethyl]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-(imidazol-1-yl)ethyl]piperidin-1-yl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethanone
• 别名: 3-(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethoxy)-6-[4-(2-pyridinyl)-1-piperazinyl]pyridazine

理论计算性质

JChem

• Acid pKa: 16.49348
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.625078
• LogD (pH = 7.4): 1.914929
• Log P: 2.0255287
• 摩尔折射率: 136.3067 cm^3
• 极化性: 50.32258 Å^3
• 极化表面积: 92.51 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: 1.67
• LOG S: -5.92
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8