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

• ChemBase编号: 535213
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-9-11-24(12-10-23)18-8-7-15(13-20-18)19-21-17(22-26-19)14-25-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
• InChIKey: OGBRWQVOMOIIDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3866574
• LogD (pH = 7.4): 2.9774795
• Log P: 3.2674727
• 摩尔折射率: 110.9975 cm^3
• 极化性: 38.07362 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.29
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5