4-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}piperazine-2-carboxylic acid

• ChemBase编号: 561981
• 分子式: C13H15N3O4S3
• 平均质量: 373.4709
• 单一同位素质量: 373.02246898
• SMILES: S(=O)(=O)(c1sc(c2nc(sc2)C)cc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc(s1)c1csc(n1)C
• InChI: InChI=1S/C13H15N3O4S3/c1-8-15-10(7-21-8)11-2-3-12(22-11)23(19,20)16-5-4-14-9(6-16)13(17)18/h2-3,7,9,14H,4-6H2,1H3,(H,17,18)
• InChIKey: ULBHZDCDQFWKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-ylsulfonyl]piperazine-2-carboxylic acid
• 别名: 4-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9461149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5181928
• LogD (pH = 7.4): -1.8374641
• Log P: -1.5143625
• 摩尔折射率: 85.0577 cm^3
• 极化性: 35.44371 Å^3
• 极化表面积: 99.6 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -5.17
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3