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

• ChemBase编号: 606333
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2nc(no2)CCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25N5O/c1-2-6-17(7-3-1)10-11-21-26-22(29-27-21)16-28-14-12-18(13-15-28)23-24-19-8-4-5-9-20(19)25-23/h1-9,18H,10-16H2,(H,24,25)
• InChIKey: WDIQPYABIXMQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[3-(2-phenylethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1802714
• LogD (pH = 7.4): 4.1639576
• Log P: 4.3828926
• 摩尔折射率: 113.6385 cm^3
• 极化性: 44.246872 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6