N-[(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide

• ChemBase编号: 561253
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2nc(on2)C(C)C)CCC1
• Canonical SMILES: CC(c1onc(n1)CN1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C16H24N4O3S2/c1-12(2)16-18-14(19-23-16)11-20-7-3-5-13(10-20)9-17-25(21,22)15-6-4-8-24-15/h4,6,8,12-13,17H,3,5,7,9-11H2,1-2H3
• InChIKey: ADDRMDSASGXPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.798747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2317867
• LogD (pH = 7.4): 2.515176
• Log P: 2.5362043
• 摩尔折射率: 97.9301 cm^3
• 极化性: 38.21066 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.97
• LOG S: -2.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6