2-{[4-(prop-2-en-1-yl)piperazin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 661798
• 分子式: C15H21N3O4S2
• 平均质量: 371.47494
• 单一同位素质量: 371.09734817
• SMILES: c1(S(=O)(=O)N2CCN(CC2)CC=C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: C=CCN1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O4S2/c1-2-5-17-6-8-18(9-7-17)24(21,22)15-13(14(19)20)11-3-4-16-10-12(11)23-15/h2,16H,1,3-10H2,(H,19,20)
• InChIKey: QVGYKIUAJWRLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(prop-2-en-1-yl)piperazin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(prop-2-en-1-yl)piperazin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(4-allylpiperazin-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.571119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7286525
• LogD (pH = 7.4): -1.6225822
• Log P: -1.5754981
• 摩尔折射率: 93.0857 cm^3
• 极化性: 36.41514 Å^3
• 极化表面积: 89.95 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: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.51
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4