methyl 3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 700065
• 分子式: C17H20N2O5S2
• 平均质量: 396.4811
• 单一同位素质量: 396.08136375
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H20N2O5S2/c1-12-3-4-14(18-11-12)17(21)6-8-19(9-7-17)26(22,23)13-5-10-25-15(13)16(20)24-2/h3-5,10-11,21H,6-9H2,1-2H3
• InChIKey: IFJBXLKOLSHDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.394278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4723049
• LogD (pH = 7.4): 1.5891545
• Log P: 1.5908878
• 摩尔折射率: 97.6633 cm^3
• 极化性: 38.398373 Å^3
• 极化表面积: 96.8 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: 1
• Log P: 1.45
• LOG S: -3.33
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 4