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

• ChemBase编号: 532223
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C16H26N6O/c1-4-6-21-7-5-17-14(21)12-20-8-10-22(11-9-20)16-18-15(13(2)3)23-19-16/h5,7,13H,4,6,8-12H2,1-3H3
• InChIKey: VQUHSOYCBNDZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7920499
• LogD (pH = 7.4): 2.412281
• Log P: 2.4339838
• 摩尔折射率: 91.8046 cm^3
• 极化性: 33.88853 Å^3
• 极化表面积: 63.22 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: 1.28
• LOG S: -1.61
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6