N-({1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 409265
• 分子式: C20H24N2O5S2
• 平均质量: 436.54496
• 单一同位素质量: 436.11266388
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2oc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C20H24N2O5S2/c1-20(2,24)10-9-16-7-8-17(27-16)19(23)22-11-3-5-15(14-22)13-21-29(25,26)18-6-4-12-28-18/h4,6-8,12,15,21,24H,3,5,11,13-14H2,1-2H3
• InChIKey: VPXLYCDQZHKCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7431232
• LogD (pH = 7.4): 1.7282794
• Log P: 1.7433167
• 摩尔折射率: 108.2635 cm^3
• 极化性: 42.74881 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -5.89
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6