2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 476729
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)Cc2c3c(oc2)ccc(c3)CC)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H26N4O2/c1-3-15-4-5-19-18(10-15)17(13-27-19)12-21(26)25-8-6-16(7-9-25)11-20-23-22-14-24(20)2/h4-5,10,13-14,16H,3,6-9,11-12H2,1-2H3
• InChIKey: IDIHQUDGJVKFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.093698
• LogD (pH = 7.4): 2.094628
• Log P: 2.0946398
• 摩尔折射率: 106.3442 cm^3
• 极化性: 40.728645 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 3.64
• LOG S: -4.98
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5