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

• ChemBase编号: 403270
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C20H22FN5O2/c21-17-7-5-15(6-8-17)3-4-16-2-1-11-25(12-16)20(27)13-28-19-10-9-18-23-22-14-26(18)24-19/h5-10,14,16H,1-4,11-13H2
• InChIKey: WHKNGPUEPLFXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.52281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6286337
• LogD (pH = 7.4): 2.6286817
• Log P: 2.6286821
• 摩尔折射率: 114.5937 cm^3
• 极化性: 38.480114 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.81
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6