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

• ChemBase编号: 729377
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: c1(S(=O)(=O)N2CCC(CC2)C(C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(C1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C16H24N2O4S2/c1-10(2)11-4-7-18(8-5-11)24(21,22)16-14(15(19)20)12-3-6-17-9-13(12)23-16/h10-11,17H,3-9H2,1-2H3,(H,19,20)
• InChIKey: SBCIHYNCVPTWIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2406228
• LogD (pH = 7.4): -0.32920083
• Log P: -0.24143258
• 摩尔折射率: 93.7131 cm^3
• 极化性: 36.962734 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3