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

• ChemBase编号: 477220
• 分子式: C27H30N8O2
• 平均质量: 498.5795
• 单一同位素质量: 498.24917224
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nc2c([nH]1)cccc2)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H30N8O2/c36-26(35-14-6-4-9-22(35)27-29-20-7-1-2-8-21(20)30-27)19-37-25-12-11-24(31-32-25)34-17-15-33(16-18-34)23-10-3-5-13-28-23/h1-3,5,7-8,10-13,22H,4,6,9,14-19H2,(H,29,30)
• InChIKey: MCNJFMDHQRUCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,3-benzodiazol-2-yl)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-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethanone
• 别名: 2-{1-[({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.390642
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3199697
• LogD (pH = 7.4): 3.2512019
• Log P: 3.294729
• 摩尔折射率: 142.426 cm^3
• 极化性: 54.11632 Å^3
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -7.67
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 6