2-[2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 667433
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H24N6O3/c1-24-8-4-14-19-15(25-20-14)11-21-6-2-3-12(9-21)16-18-5-7-22(16)10-13(17)23/h5,7,12H,2-4,6,8-11H2,1H3,(H2,17,23)
• InChIKey: HDWQZLKDYCGOSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6461828
• LogD (pH = 7.4): -0.56069
• Log P: -0.2508708
• 摩尔折射率: 92.1622 cm^3
• 极化性: 34.731915 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.26
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 8