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

• ChemBase编号: 619230
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CC(N(CC2)C)C)cc1
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-14-13-26(10-9-25(14)2)19-8-5-16(12-22-19)20-23-18(24-27-20)11-15-3-6-17(21)7-4-15/h3-8,12,14H,9-11,13H2,1-2H3
• InChIKey: ASVYRMDAWXHXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9963562
• LogD (pH = 7.4): 3.6975293
• Log P: 4.1429157
• 摩尔折射率: 114.3925 cm^3
• 极化性: 38.815746 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: 2.5
• LOG S: -4.28
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4