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

• ChemBase编号: 532848
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CN)N1CCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4S/c1-21-6-8-22(9-7-21)27(25,26)18-11-16(10-17(12-18)19(23)24)15-4-2-14(13-20)3-5-15/h2-5,10-12H,6-9,13,20H2,1H3,(H,23,24)
• InChIKey: LBKQFVXSXOZHCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5726361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5916388
• LogD (pH = 7.4): -0.9790582
• Log P: -0.97605115
• 摩尔折射率: 104.9252 cm^3
• 极化性: 42.23571 Å^3
• 极化表面积: 103.94 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: 2.39
• LOG S: -4.08
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4