3-ethyl-1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 751094
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(sc(nn1)CC)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCc1nnc(s1)N1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C12H19N3O2S/c1-3-9-13-14-11(18-9)15-7-5-6-12(4-2,8-15)10(16)17/h3-8H2,1-2H3,(H,16,17)
• InChIKey: JOTXMOSMOSENMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4251294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4846816
• LogD (pH = 7.4): -0.2752347
• Log P: 2.5937874
• 摩尔折射率: 71.6886 cm^3
• 极化性: 26.575047 Å^3
• 极化表面积: 66.32 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: 1.54
• LOG S: -2.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4