1-methyl-4-{5-[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}piperidin-1-ium-1-olate

• ChemBase编号: 174859
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1c(cc2c(c1)[nH]cc2C1CC[N+](CC1)(C)[O-])CCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CC[N+](CC1)([O-])C
• InChI: InChI=1S/C17H25N3O3S/c1-18-24(22,23)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2,21)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
• InChIKey: CIRYHRZTATXPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}piperidin-1-ium-1-olate
• IUPAC传统名: 1-methyl-4-{5-[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}piperidin-1-ium-1-olate
• 别名: N-Nethyl-3-(1-methyl-1-oxido-4-piperidinyl)-1H-indole-5-ethanesulfonamide; Naratriptan N-Oxide

登记号

• CAS号: 1159977-52-2
• PubChem SID: 164230769
• PubChem CID: 46782454

理论计算性质

• Acid pKa: 11.547451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3151953
• LogD (pH = 7.4): 0.31620893
• Log P: 0.31624976
• 摩尔折射率: 96.3021 cm^3
• 极化性: 38.33527 Å^3
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N378740

A potential metabolite of Naratriptan.