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

• ChemBase编号: 374749
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2nc(no2)COc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O2/c1-2-6-17(7-3-1)28-15-20-25-21(29-26-20)14-27-12-10-16(11-13-27)22-23-18-8-4-5-9-19(18)24-22/h1-9,16H,10-15H2,(H,23,24)
• InChIKey: KMTKBJPDKDXRON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.38509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5853444
• LogD (pH = 7.4): 3.4753664
• Log P: 3.6446755
• 摩尔折射率: 110.2777 cm^3
• 极化性: 43.222183 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: 2.81
• LOG S: -4.47
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6