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

• ChemBase编号: 484970
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)CCc2ccccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C23H24FN5O/c24-17-10-11-18-19(14-17)26-23(25-18)20-8-4-5-13-29(20)15-22-27-21(28-30-22)12-9-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20H,4-5,8-9,12-13,15H2,(H,25,26)
• InChIKey: OKKLUZRSIDWAEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.477234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6648674
• LogD (pH = 7.4): 4.9606514
• Log P: 4.966066
• 摩尔折射率: 113.4449 cm^3
• 极化性: 43.95907 Å^3
• 极化表面积: 70.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.54
• 极化表面积: 70.84 Å^2