4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 694984
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H25N3O3S/c1-18(2)24(22,23)20-11-9-19(10-12-20)17(21)13-15-8-7-14-5-3-4-6-16(14)15/h3-6,15H,7-13H2,1-2H3
• InChIKey: BDFHUDJYTMXQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-(2,3-dihydro-1H-inden-1-ylacetyl)-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5930358
• LogD (pH = 7.4): 0.5930373
• Log P: 0.5930373
• 摩尔折射率: 93.8602 cm^3
• 极化性: 37.111526 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2