1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 627351
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nnc(s2)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H20N4O2S/c1-3-17-8-10(4-5-12(17)18)13(19)14-7-6-11-16-15-9(2)20-11/h10H,3-8H2,1-2H3,(H,14,19)
• InChIKey: QHNADEYOZYUUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.986706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8264112
• LogD (pH = 7.4): -0.8264081
• Log P: -0.8264081
• 摩尔折射率: 77.7199 cm^3
• 极化性: 29.198399 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.01
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5