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

• ChemBase编号: 551522
• 分子式: C25H28N6O3S
• 平均质量: 492.59322
• 单一同位素质量: 492.19435979
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H28N6O3S/c32-24(31-11-3-5-19(17-31)25(33)20-6-4-16-35-20)18-34-23-9-8-22(27-28-23)30-14-12-29(13-15-30)21-7-1-2-10-26-21/h1-2,4,6-10,16,19H,3,5,11-15,17-18H2
• InChIKey: JLGJLTDYTSPUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetyl]-3-piperidinyl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.228638
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.177024
• LogD (pH = 7.4): 3.0027025
• Log P: 3.0446472
• 摩尔折射率: 136.6235 cm^3
• 极化性: 50.415794 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -5.6
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7