4-(1-ethyl-1H-imidazol-2-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 685751
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(nns1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C14H19N5OS/c1-3-18-9-6-15-13(18)11-4-7-19(8-5-11)14(20)12-10(2)16-17-21-12/h6,9,11H,3-5,7-8H2,1-2H3
• InChIKey: NYBRJJIDPZGPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29605982
• LogD (pH = 7.4): 0.94776547
• Log P: 0.97856635
• 摩尔折射率: 82.4404 cm^3
• 极化性: 30.425095 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.14
• LOG S: -2.86
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3