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

• ChemBase编号: 360896
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1CCC)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C17H24N4O2/c1-3-6-16-18-17(23-19-16)13-20-9-11-21(12-10-20)14-7-4-5-8-15(14)22-2/h4-5,7-8H,3,6,9-13H2,1-2H3
• InChIKey: XCDJSCXQFMJECF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6194193
• LogD (pH = 7.4): 3.0897746
• Log P: 3.1007342
• 摩尔折射率: 91.4079 cm^3
• 极化性: 34.143894 Å^3
• 极化表面积: 54.63 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: 2.02
• LOG S: -2.22
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3