2-ethyl-4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1-methylpiperazine

• ChemBase编号: 319545
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(noc1c1cnc(N2CC(N(CC2)C)CC)cc1)c1c(F)cccc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-3-15-13-26(11-10-25(15)2)18-9-8-14(12-22-18)20-23-19(24-27-20)16-6-4-5-7-17(16)21/h4-9,12,15H,3,10-11,13H2,1-2H3
• InChIKey: IZBGLCNZMMCMFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.236072
• LogD (pH = 7.4): 4.009045
• Log P: 4.673347
• 摩尔折射率: 124.9813 cm^3
• 极化性: 39.58198 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: 3.29
• LOG S: -4.19
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3