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

• ChemBase编号: 353450
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CC(N(CC2)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-3-17-14-26(12-11-25(17)2)20-10-9-16(13-22-20)21-23-19(24-28-21)15-27-18-7-5-4-6-8-18/h4-10,13,17H,3,11-12,14-15H2,1-2H3
• InChIKey: NVSDRAIVTYARLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7340528
• LogD (pH = 7.4): 3.5070083
• Log P: 4.171176
• 摩尔折射率: 119.9403 cm^3
• 极化性: 41.756096 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5