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

• ChemBase编号: 534287
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1c1cnc(N2CC(N(CC2)C)CC)cc1)c1c(C)cccc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-4-17-14-26(12-11-25(17)3)19-10-9-16(13-22-19)21-23-20(24-27-21)18-8-6-5-7-15(18)2/h5-10,13,17H,4,11-12,14H2,1-3H3
• InChIKey: YRSQPIRQQWVQOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5887728
• LogD (pH = 7.4): 4.3617697
• Log P: 5.026183
• 摩尔折射率: 129.8061 cm^3
• 极化性: 41.70288 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.16
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3