4-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)sulfonyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 691628
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)c1cc(sc1)C(=O)NC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1csc(c1)C(=O)NC
• InChI: InChI=1S/C15H23N3O4S2/c1-4-5-6-12-15(20)17(3)7-8-18(12)24(21,22)11-9-13(23-10-11)14(19)16-2/h9-10,12H,4-8H2,1-3H3,(H,16,19)
• InChIKey: KWDNMJQEDFZNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)sulfonyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-(2-butyl-4-methyl-3-oxopiperazin-1-ylsulfonyl)-N-methylthiophene-2-carboxamide
• 别名: 4-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)sulfonyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.715549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94111824
• LogD (pH = 7.4): 0.94111645
• Log P: 0.9411183
• 摩尔折射率: 92.8254 cm^3
• 极化性: 36.162655 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.26
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5