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

• ChemBase编号: 502738
• 分子式: C17H24N2O5S2
• 平均质量: 400.51286
• 单一同位素质量: 400.11266388
• SMILES: c1(S(=O)(=O)N2CCC(CC2)(OC)CC=C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: C=CCC1(OC)CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C17H24N2O5S2/c1-3-5-17(24-2)6-9-19(10-7-17)26(22,23)16-14(15(20)21)12-4-8-18-11-13(12)25-16/h3,18H,1,4-11H2,2H3,(H,20,21)
• InChIKey: QXNONHZLLADGRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2047299
• LogD (pH = 7.4): -1.2933128
• Log P: -1.2055396
• 摩尔折射率: 100.1557 cm^3
• 极化性: 39.27877 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.31
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5