5-fluoro-2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 324194
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: n1c(noc1CN1CCC(c2nc3c([nH]2)ccc(c3)F)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H22FN5O2/c1-29-17-5-2-14(3-6-17)22-26-20(30-27-22)13-28-10-8-15(9-11-28)21-24-18-7-4-16(23)12-19(18)25-21/h2-7,12,15H,8-11,13H2,1H3,(H,24,25)
• InChIKey: VJDONHQOLBKVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.459119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4085371
• LogD (pH = 7.4): 3.5034692
• Log P: 3.9507623
• 摩尔折射率: 121.7819 cm^3
• 极化性: 43.555717 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.86
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4