3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzoic acid

• ChemBase编号: 755373
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N2O4S/c1-19-7-9-20(10-8-19)25(23,24)17-12-15(11-16(13-17)18(21)22)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,21,22)
• InChIKey: KXORLWWEVKWGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.575618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13269927
• LogD (pH = 7.4): -1.0931624
• Log P: -0.07139531
• 摩尔折射率: 96.4518 cm^3
• 极化性: 38.87203 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 3.52
• LOG S: -4.83
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3