1-methyl-4-({5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

• ChemBase编号: 557583
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1c(noc1CCCc1sccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCCc1cccs1
• InChI: InChI=1S/C15H22N4OS/c1-18-7-9-19(10-8-18)12-14-16-15(20-17-14)6-2-4-13-5-3-11-21-13/h3,5,11H,2,4,6-10,12H2,1H3
• InChIKey: TXDHRXBSMPYGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({5-[3-(2-thienyl)propyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6446406
• LogD (pH = 7.4): 2.3420277
• Log P: 2.7890382
• 摩尔折射率: 86.1861 cm^3
• 极化性: 32.431606 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.9
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6