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

• ChemBase编号: 444056
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1c(onc1CCC)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C17H23ClN4O/c1-3-4-16-19-17(23-20-16)12-21-7-9-22(10-8-21)15-11-14(18)6-5-13(15)2/h5-6,11H,3-4,7-10,12H2,1-2H3
• InChIKey: KKSDXARMVQXGBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.785862
• LogD (pH = 7.4): 4.345981
• Log P: 4.360813
• 摩尔折射率: 94.7907 cm^3
• 极化性: 35.25765 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: 3.38
• LOG S: -3.81
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3