3-[3-(hydroxymethyl)phenyl]-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 771764
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(CO)ccc1)N1CCN(CC1)C
• Canonical SMILES: OCc1cccc(c1)c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H22N2O5S/c1-20-5-7-21(8-6-20)27(25,26)18-11-16(10-17(12-18)19(23)24)15-4-2-3-14(9-15)13-22/h2-4,9-12,22H,5-8,13H2,1H3,(H,23,24)
• InChIKey: ZJQWBMZWZJFUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)phenyl]-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 3-[3-(hydroxymethyl)phenyl]-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• 别名: 3'-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5754354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8999978
• LogD (pH = 7.4): -1.8606114
• Log P: -0.8386369
• 摩尔折射率: 103.2677 cm^3
• 极化性: 41.335342 Å^3
• 极化表面积: 98.15 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: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.04
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4