2-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase编号: 850791
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H27N3O3S/c1-13-11-14(2)17-16(12-13)15(3)18(20-17)19(23)22-7-5-21(6-8-22)9-10-26(4,24)25/h11-12,20H,5-10H2,1-4H3
• InChIKey: CYXQVJAFLOZZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• 别名: 3,5,7-trimethyl-2-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.053688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.245497
• LogD (pH = 7.4): 1.3554786
• Log P: 1.3570776
• 摩尔折射率: 105.1349 cm^3
• 极化性: 41.521553 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.31
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4