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

• ChemBase编号: 672853
• 分子式: C18H17Cl2N5O
• 平均质量: 390.26648
• 单一同位素质量: 389.08101555
• SMILES: n1c(noc1CN1CCN(c2ncc(cc2)Cl)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17Cl2N5O/c19-14-3-1-2-13(10-14)18-22-17(26-23-18)12-24-6-8-25(9-7-24)16-5-4-15(20)11-21-16/h1-5,10-11H,6-9,12H2
• InChIKey: MFSNTWQPSKXOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-chloropyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-chloropyridin-2-yl)piperazine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-chloro-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.875559
• LogD (pH = 7.4): 4.5697436
• Log P: 4.5919333
• 摩尔折射率: 114.2697 cm^3
• 极化性: 39.32123 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.47
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4