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

• ChemBase编号: 704014
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2nc(no2)COc2ccccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H22FN5O2/c23-16-6-7-18-19(12-16)25-22(24-18)15-8-10-28(11-9-15)13-21-26-20(27-30-21)14-29-17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,24,25)
• InChIKey: WLUXLQZYDRWWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7230765
• LogD (pH = 7.4): 3.6212819
• Log P: 3.7916462
• 摩尔折射率: 110.4941 cm^3
• 极化性: 42.88 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.83
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6