4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 831953
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(sc2)C(=O)C)CC1)N(C)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H21N3O3S2/c1-11(17)13-8-12(10-20-13)9-15-4-6-16(7-5-15)21(18,19)14(2)3/h8,10H,4-7,9H2,1-3H3
• InChIKey: NKTUIFRXNOEWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14234401
• LogD (pH = 7.4): -0.055702448
• Log P: -0.054478068
• 摩尔折射率: 84.3838 cm^3
• 极化性: 33.316708 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: -0.98
• LOG S: -1.08
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3