3-[(4-methylpiperazin-1-yl)sulfonyl]-5-[(1E)-pent-1-en-1-yl]benzoic acid

• ChemBase编号: 402429
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(C(=O)O)cc(c1)/C=C/CCC
• Canonical SMILES: CCC/C=C/c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C17H24N2O4S/c1-3-4-5-6-14-11-15(17(20)21)13-16(12-14)24(22,23)19-9-7-18(2)8-10-19/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,20,21)/b6-5+
• InChIKey: ZHRBIYBGRDNOKC-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.593002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24043201
• LogD (pH = 7.4): -0.7211218
• Log P: 0.30017093
• 摩尔折射率: 95.8774 cm^3
• 极化性: 36.98692 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.88
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5