methyl 3-{[3-(2-methoxybenzoyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 500405
• 分子式: C19H21NO6S2
• 平均质量: 423.50314
• 单一同位素质量: 423.0810294
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H21NO6S2/c1-25-15-8-4-3-7-14(15)17(21)13-6-5-10-20(12-13)28(23,24)16-9-11-27-18(16)19(22)26-2/h3-4,7-9,11,13H,5-6,10,12H2,1-2H3
• InChIKey: BLEACFHHSBKHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(2-methoxybenzoyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[3-(2-methoxybenzoyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[3-(2-methoxybenzoyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 15.770742
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.768573
• LogD (pH = 7.4): 2.768573
• Log P: 2.768573
• 摩尔折射率: 105.4327 cm^3
• 极化性: 41.32034 Å^3
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.39
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 4