2-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}thiophene-3-sulfonamide

• ChemBase编号: 715104
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O3S2/c1-13-4-2-3-5-14(13)12-19-7-9-20(10-8-19)17(21)16-15(6-11-24-16)25(18,22)23/h2-6,11H,7-10,12H2,1H3,(H2,18,22,23)
• InChIKey: OOMWUYXUGVMZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}thiophene-3-sulfonamide
• IUPAC传统名: 2-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}thiophene-3-sulfonamide
• 别名: 2-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.991575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9102571
• LogD (pH = 7.4): 1.8225864
• Log P: 1.8751645
• 摩尔折射率: 99.6815 cm^3
• 极化性: 38.532 Å^3
• 极化表面积: 83.71 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: 0.77
• LOG S: -2.62
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4