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

• ChemBase编号: 334378
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C19H21N5O2/c1-19(15-6-3-2-4-7-15)10-5-11-23(13-19)18(25)12-26-17-9-8-16-21-20-14-24(16)22-17/h2-4,6-9,14H,5,10-13H2,1H3
• InChIKey: RXNDFXQRUGKFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.517271
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9747952
• LogD (pH = 7.4): 1.9748433
• Log P: 1.9748439
• 摩尔折射率: 109.5734 cm^3
• 极化性: 37.011124 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: 1.88
• LOG S: -3.97
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4