N-({1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 696676
• 分子式: C16H22N2O4S4
• 平均质量: 434.61688
• 单一同位素质量: 434.04624119
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O4S4/c1-2-14-7-8-16(24-14)26(21,22)18-9-3-5-13(12-18)11-17-25(19,20)15-6-4-10-23-15/h4,6-8,10,13,17H,2-3,5,9,11-12H2,1H3
• InChIKey: BYWOKNIJIFYEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(5-ethylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(5-ethyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1514874
• LogD (pH = 7.4): 3.136644
• Log P: 3.151681
• 摩尔折射率: 103.4158 cm^3
• 极化性: 41.90146 Å^3
• 极化表面积: 83.55 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.47
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4