2-(1-ethylpiperidin-4-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 584069
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H27N5O/c1-2-20-9-6-13(7-10-20)11-16(22)17-12-15-19-18-14-5-3-4-8-21(14)15/h13H,2-12H2,1H3,(H,17,22)
• InChIKey: FWYSYTOLGBTIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.691548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2623365
• LogD (pH = 7.4): -1.6917034
• Log P: -0.037546687
• 摩尔折射率: 88.3569 cm^3
• 极化性: 33.170025 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5