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

• ChemBase编号: 667724
• 分子式: C16H24N2O5S2
• 平均质量: 388.50216
• 单一同位素质量: 388.11266388
• SMILES: c1(S(=O)(=O)N2CCC(CC2)(CO)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCC1(CO)CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H24N2O5S2/c1-2-16(10-19)4-7-18(8-5-16)25(22,23)15-13(14(20)21)11-3-6-17-9-12(11)24-15/h17,19H,2-10H2,1H3,(H,20,21)
• InChIKey: VXYRNOOJGWSINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.66
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.5083659
• LogD (pH = 7.4): -1.5969446
• Log P: -1.5091757
• 摩尔折射率: 95.4143 cm^3
• 极化性: 37.63406 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.8389719
• 质子受体: 6