3-(1H-indol-5-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 715388
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc2c([nH]cc2)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccc2c(c1)cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H21N3O4S/c1-22-6-8-23(9-7-22)28(26,27)18-12-16(11-17(13-18)20(24)25)14-2-3-19-15(10-14)4-5-21-19/h2-5,10-13,21H,6-9H2,1H3,(H,24,25)
• InChIKey: YSFSRBXHIDQUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-5-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 3-(1H-indol-5-yl)-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• 别名: 3-(1H-indol-5-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5752475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03382806
• LogD (pH = 7.4): -0.99460274
• Log P: 0.027593022
• 摩尔折射率: 107.5383 cm^3
• 极化性: 44.07405 Å^3
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.05
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3