ethyl 1-[2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetyl]piperidine-2-carboxylate

• ChemBase编号: 522880
• 分子式: C23H30N6O4
• 平均质量: 454.5221
• 单一同位素质量: 454.23285347
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H30N6O4/c1-2-32-23(31)18-7-4-6-12-29(18)22(30)17-33-21-10-9-20(25-26-21)28-15-13-27(14-16-28)19-8-3-5-11-24-19/h3,5,8-11,18H,2,4,6-7,12-17H2,1H3
• InChIKey: DGKTYVUKUYIUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetyl]piperidine-2-carboxylate
• 别名: ethyl 1-[({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.39914
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.3238931
• LogD (pH = 7.4): 2.1495717
• Log P: 2.1915166
• 摩尔折射率: 125.1782 cm^3
• 极化性: 46.5593 Å^3
• 极化表面积: 100.99 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: 2.39
• LOG S: -5.86
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 6