1-[2-(4-fluorophenyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 361877
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H18FN5O2/c19-14-6-4-13(5-7-14)15-3-1-2-10-23(15)18(25)11-26-17-9-8-16-21-20-12-24(16)22-17/h4-9,12,15H,1-3,10-11H2
• InChIKey: SKMFCEIYPDNDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethoxy}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.4509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0249598
• LogD (pH = 7.4): 2.0250077
• Log P: 2.0250082
• 摩尔折射率: 105.1079 cm^3
• 极化性: 34.8893 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.02
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4