1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 551051
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(noc1CN1CCN(c2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H19N5O/c1-2-4-15(5-3-1)18-20-17(24-21-18)14-22-10-12-23(13-11-22)16-6-8-19-9-7-16/h1-9H,10-14H2
• InChIKey: LOJZMYYQXLUGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.015542
• LogD (pH = 7.4): 1.9546471
• Log P: 2.8371818
• 摩尔折射率: 104.3466 cm^3
• 极化性: 35.549557 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: 1.82
• LOG S: -2.27
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4