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

• ChemBase编号: 549483
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1C)c1cc(Oc2c(CN3CCN(CC3)C)cccc2)ncc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-22-20(27-23-15)16-7-8-21-19(13-16)26-18-6-4-3-5-17(18)14-25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: OTAUZCLVEXMLQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42874536
• LogD (pH = 7.4): 2.2110226
• Log P: 2.9644017
• 摩尔折射率: 115.3903 cm^3
• 极化性: 40.285378 Å^3
• 极化表面积: 67.52 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: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.98
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5