7-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-2,3-dimethyl-1H-indole

• ChemBase编号: 430611
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H27N3O2S/c1-14-15(2)19-18-16(5-4-6-17(14)18)13-21-9-7-20(8-10-21)11-12-24(3,22)23/h4-6,19H,7-13H2,1-3H3
• InChIKey: BEFOLXWQIVQYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-2,3-dimethyl-1H-indole
• 别名: 2,3-dimethyl-7-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053481817
• LogD (pH = 7.4): 1.1785048
• Log P: 1.2531993
• 摩尔折射率: 99.9956 cm^3
• 极化性: 40.292824 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 0.9
• LOG S: -1.51
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5