4-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 652272
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(NC(=O)N2CCC(CC2)CCOC)snc1C
• Canonical SMILES: COCCC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C12H20N4O2S/c1-9-13-11(19-15-9)14-12(17)16-6-3-10(4-7-16)5-8-18-2/h10H,3-8H2,1-2H3,(H,13,14,15,17)
• InChIKey: YSWAPWYEYXZLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-(2-methoxyethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.235428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6008896
• LogD (pH = 7.4): 1.6002913
• Log P: 1.6009033
• 摩尔折射率: 76.482 cm^3
• 极化性: 27.982483 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4