1-methyl-4-({5-[2-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

• ChemBase编号: 863896
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1CCn1cccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCn1cccc1
• InChI: InChI=1S/C14H21N5O/c1-17-8-10-19(11-9-17)12-13-15-14(20-16-13)4-7-18-5-2-3-6-18/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: DTUSWOSWBRSRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[2-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-[2-(pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({5-[2-(1H-pyrrol-1-yl)ethyl]-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): -0.77774566
• LogD (pH = 7.4): 0.91937095
• Log P: 1.3658372
• 摩尔折射率: 79.0721 cm^3
• 极化性: 29.63962 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.69
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5