3-(6-methoxypyridin-3-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 682878
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(cc1)OC)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cn1)c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5S/c1-20-5-7-21(8-6-20)27(24,25)16-10-14(9-15(11-16)18(22)23)13-3-4-17(26-2)19-12-13/h3-4,9-12H,5-8H2,1-2H3,(H,22,23)
• InChIKey: QNMRZHHNJFGCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxypyridin-3-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 3-(6-methoxypyridin-3-yl)-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• 别名: 3-(6-methoxypyridin-3-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.601324
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9159324
• LogD (pH = 7.4): -1.8766009
• Log P: -0.85463727
• 摩尔折射率: 101.0716 cm^3
• 极化性: 40.521576 Å^3
• 极化表面积: 100.04 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: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.38
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 4