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

• ChemBase编号: 479267
• 分子式: C22H26N2O4S2
• 平均质量: 446.58284
• 单一同位素质量: 446.13339932
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2cc(C#CC(O)(C)C)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H26N2O4S2/c1-22(2,26)11-10-17-6-3-8-19(14-17)21(25)24-12-4-7-18(16-24)15-23-30(27,28)20-9-5-13-29-20/h3,5-6,8-9,13-14,18,23,26H,4,7,12,15-16H2,1-2H3
• InChIKey: WKERVAOEEQVJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.798519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7628753
• LogD (pH = 7.4): 2.7480316
• Log P: 2.763069
• 摩尔折射率: 115.9951 cm^3
• 极化性: 45.79164 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.33
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6