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

• ChemBase编号: 449440
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C15H22N2O5S2/c1-21-15(18)14-13(4-10-23-14)24(19,20)17-5-2-3-12(11-17)16-6-8-22-9-7-16/h4,10,12H,2-3,5-9,11H2,1H3
• InChIKey: FVWDLJAGYUFYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(morpholin-4-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[3-(morpholin-4-yl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[3-(4-morpholinyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81688774
• LogD (pH = 7.4): 1.2007555
• Log P: 1.2086957
• 摩尔折射率: 91.2293 cm^3
• 极化性: 36.194984 Å^3
• 极化表面积: 76.15 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: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -0.67
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3