methyl 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 491398
• 分子式: C19H19NO7S2
• 平均质量: 437.48666
• 单一同位素质量: 437.06029395
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19NO7S2/c1-25-19(22)18-16(6-8-28-18)29(23,24)20-7-2-3-13(10-20)17(21)12-4-5-14-15(9-12)27-11-26-14/h4-6,8-9,13H,2-3,7,10-11H2,1H3
• InChIKey: DQMVVNKUHHXWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 16.242432
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5494776
• LogD (pH = 7.4): 2.5494776
• Log P: 2.5494776
• 摩尔折射率: 104.7364 cm^3
• 极化性: 41.333973 Å^3
• 极化表面积: 99.21 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: 8
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.77
• 极化表面积: 99.21 Å^2
• 可自由旋转的化学键: 4