4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 365454
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(c3nc(on3)C)CC2)cc1)N
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H18N4O4S/c1-10-17-14(18-23-10)11-6-8-19(9-7-11)15(20)12-2-4-13(5-3-12)24(16,21)22/h2-5,11H,6-9H2,1H3,(H2,16,21,22)
• InChIKey: LAWQEHRJHQWQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.944017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6508952
• LogD (pH = 7.4): 0.64977723
• Log P: 0.6509096
• 摩尔折射率: 88.5651 cm^3
• 极化性: 33.513813 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.25
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 3