1-(3-methylphenyl)-4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperazine

• ChemBase编号: 406500
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1CCN1CCN(c2cc(ccc2)C)CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)18-19-17(23-20-18)7-8-21-9-11-22(12-10-21)16-6-4-5-15(3)13-16/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: REPGCTUNRLTERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperazine
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-methylphenyl)piperazine
• 别名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0739813
• LogD (pH = 7.4): 3.7293282
• Log P: 4.103828
• 摩尔折射率: 94.6588 cm^3
• 极化性: 35.14689 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.05
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5