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

• ChemBase编号: 680626
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(NC(=O)N2CC(CO)(CCC2)CC)snc1C
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C12H20N4O2S/c1-3-12(8-17)5-4-6-16(7-12)11(18)14-10-13-9(2)15-19-10/h17H,3-8H2,1-2H3,(H,13,14,15,18)
• InChIKey: ZIHSFZMULXJJGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6810732
• LogD (pH = 7.4): 1.6804732
• Log P: 1.6810868
• 摩尔折射率: 75.8979 cm^3
• 极化性: 27.913876 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.84
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3