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

• ChemBase编号: 614665
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-26-17-3-2-10-25(13-17)19-9-6-15(12-22-19)20-23-18(24-27-20)11-14-4-7-16(21)8-5-14/h4-9,12,17H,2-3,10-11,13H2,1H3
• InChIKey: VASAVHWULRZWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(3-methoxypiperidin-1-yl)pyridine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(3-methoxypiperidin-1-yl)pyridine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxy-1-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1417027
• LogD (pH = 7.4): 4.2206864
• Log P: 4.2217975
• 摩尔折射率: 112.1783 cm^3
• 极化性: 37.998844 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.33
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4