N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 459774
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2ocnc2)CCC1
• Canonical SMILES: O=C(c1cnco1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H17N3O4S2/c18-14(12-8-15-10-21-12)17-5-1-3-11(9-17)7-16-23(19,20)13-4-2-6-22-13/h2,4,6,8,10-11,16H,1,3,5,7,9H2
• InChIKey: ZUDJHVUHASSRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(1,3-oxazol-5-ylcarbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

理论计算性质

JChem

• Log P: 0.22131546
• 摩尔折射率: 85.0772 cm^3
• 极化性: 33.204838 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22112186
• LogD (pH = 7.4): 0.20627849

Provided by Chembridge

• Log P: -0.59
• LOG S: -2.6
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1