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

• ChemBase编号: 353677
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: n1c(noc1CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20ClN5O/c22-16-5-3-4-15(12-16)21-25-19(28-26-21)13-27-10-8-14(9-11-27)20-23-17-6-1-2-7-18(17)24-20/h1-7,12,14H,8-11,13H2,(H,23,24)
• InChIKey: FBJYCXNCIVBNCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0440073
• LogD (pH = 7.4): 4.1266546
• Log P: 4.5640635
• 摩尔折射率: 119.9071 cm^3
• 极化性: 43.255447 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.38
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4