2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 554230
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-10-14(20-23-19-10)16(22)21-8-4-5-11(9-21)15-17-12-6-2-3-7-13(12)18-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)
• InChIKey: HWPKILILRYRDOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0136584
• LogD (pH = 7.4): 1.2089896
• Log P: 1.2122365
• 摩尔折射率: 84.5133 cm^3
• 极化性: 32.448883 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.09
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2