4-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 820261
• 分子式: C12H17N3O3S2
• 平均质量: 315.41168
• 单一同位素质量: 315.07113342
• SMILES: S(=O)(=O)(N1CCN(Cc2sc(C#CCO)cc2)CC1)N
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C12H17N3O3S2/c13-20(17,18)15-7-5-14(6-8-15)10-12-4-3-11(19-12)2-1-9-16/h3-4,16H,5-10H2,(H2,13,17,18)
• InChIKey: XTSGFYCQZUCUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.417166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83179396
• LogD (pH = 7.4): -0.23714839
• Log P: -0.22054407
• 摩尔折射率: 76.4195 cm^3
• 极化性: 30.94713 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -1.35
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4