2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 855348
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2cc(S(=O)(=O)NC)ccc2)CCCC1
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C16H21N5O4S/c1-11-18-15(25-20-11)14-8-3-4-9-21(14)16(22)19-12-6-5-7-13(10-12)26(23,24)17-2/h5-7,10,14,17H,3-4,8-9H2,1-2H3,(H,19,22)
• InChIKey: QQHVCMQGALWZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• 别名: N-{3-[(methylamino)sulfonyl]phenyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6046354
• LogD (pH = 7.4): 1.6037225
• Log P: 1.604647
• 摩尔折射率: 97.5131 cm^3
• 极化性: 36.691376 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -0.45
• LOG S: -2.89
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 3