1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 339444
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H20N4OS/c1-13(23)16-10-14(12-24-16)11-21-8-5-15(6-9-21)18-20-19-17-4-2-3-7-22(17)18/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3
• InChIKey: GNCAPFZFTODNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3084996
• LogD (pH = 7.4): 1.2939336
• Log P: 1.6037903
• 摩尔折射率: 98.2249 cm^3
• 极化性: 36.171764 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.38
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4