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

• ChemBase编号: 433322
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1CC1CCN(CC1)CC)c1cc2nc[nH]c2cc1
• Canonical SMILES: CCN1CCC(CC1)Cc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H21N5O/c1-2-22-7-5-12(6-8-22)9-16-20-17(21-23-16)13-3-4-14-15(10-13)19-11-18-14/h3-4,10-12H,2,5-9H2,1H3,(H,18,19)
• InChIKey: MJOZJYGJNXWALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.516445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88183874
• LogD (pH = 7.4): 1.0369831
• Log P: 2.6190782
• 摩尔折射率: 100.4864 cm^3
• 极化性: 35.49361 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: 2.85
• LOG S: -2.89
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4