2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 697879
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)13-12-19-8-10-20(11-9-19)18(21)14-16-7-6-15-4-2-3-5-17(15)16/h2-5,16H,6-14H2,1H3
• InChIKey: FWEKXMDTLHQILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42718658
• LogD (pH = 7.4): 0.5575558
• Log P: 0.55949897
• 摩尔折射率: 95.4873 cm^3
• 极化性: 37.80428 Å^3
• 极化表面积: 57.69 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: 1.44
• LOG S: -2.98
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5