4-{[5-(4-ethyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

• ChemBase编号: 836086
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(c2c(nns2)CC)nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1snnc1CC
• InChI: InChI=1S/C15H23N5OS/c1-3-7-20-8-5-11(6-9-20)10-13-16-15(21-18-13)14-12(4-2)17-19-22-14/h11H,3-10H2,1-2H3
• InChIKey: HFALRTDNSHOIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(4-ethyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• IUPAC传统名: 4-{[5-(4-ethyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(4-ethyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5691185
• LogD (pH = 7.4): 0.87656116
• Log P: 2.88771
• 摩尔折射率: 99.2746 cm^3
• 极化性: 33.60094 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.48
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6