2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 379490
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-22-13-20-21-19(22)15-8-10-23(11-9-15)18(24)12-16-7-6-14-4-2-3-5-17(14)16/h2-5,13,15-16H,6-12H2,1H3
• InChIKey: YEZOUBHDJQOPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5700457
• LogD (pH = 7.4): 1.5702062
• Log P: 1.5702082
• 摩尔折射率: 95.6744 cm^3
• 极化性: 35.703907 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3