ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)acetate

• ChemBase编号: 794355
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n12c(nnc1CCCCC2)C1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C16H26N4O2/c1-2-22-15(21)12-19-10-7-13(8-11-19)16-18-17-14-6-4-3-5-9-20(14)16/h13H,2-12H2,1H3
• InChIKey: XOLIRRXQQYBBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)acetate
• IUPAC传统名: ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)acetate
• 别名: ethyl [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.028649386
• LogD (pH = 7.4): 0.90941674
• Log P: 0.9475811
• 摩尔折射率: 86.433 cm^3
• 极化性: 32.6602 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.02
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5