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

• ChemBase编号: 722083
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1CCC1CN(CCC1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: CN1CCCC(C1)CCc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H21N5O/c1-22-8-2-3-12(10-22)4-7-16-20-17(21-23-16)13-5-6-14-15(9-13)19-11-18-14/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,18,19)
• InChIKey: CQXDEWMASYLZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5167055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76889867
• LogD (pH = 7.4): 1.1298752
• Log P: 2.7625031
• 摩尔折射率: 100.2618 cm^3
• 极化性: 35.493637 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: 2.68
• LOG S: -2.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4