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

• ChemBase编号: 845921
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Cc2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)Cc1nonc1C
• InChI: InChI=1S/C15H20N4O4S2/c1-11-13(18-23-17-11)8-14(20)19-6-2-4-12(10-19)9-16-25(21,22)15-5-3-7-24-15/h3,5,7,12,16H,2,4,6,8-10H2,1H3
• InChIKey: ZFPGFNHZJGXUBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44546065
• LogD (pH = 7.4): 0.43061712
• Log P: 0.44565412
• 摩尔折射率: 93.1318 cm^3
• 极化性: 36.15936 Å^3
• 极化表面积: 105.4 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: 0.5
• LOG S: -2.43
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5