1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 500499
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(onc1CC1CC1)CN1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H23N5O/c1-13-3-2-4-16(18-13)22-9-7-21(8-10-22)12-17-19-15(20-23-17)11-14-5-6-14/h2-4,14H,5-12H2,1H3
• InChIKey: ZLOIZUKPXTWIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3628663
• LogD (pH = 7.4): 2.6727505
• Log P: 2.7276506
• 摩尔折射率: 90.4392 cm^3
• 极化性: 33.606247 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5