1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 451312
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CCc1nc(no1)CC1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-24-11-9-14(10-12-24)13-16-20-17(25-22-16)7-8-18-21-19(23-26-18)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: XNFVHGLIBJKIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29730335
• LogD (pH = 7.4): 2.003496
• Log P: 3.4733398
• 摩尔折射率: 110.8161 cm^3
• 极化性: 37.55989 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.34
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6