2-(2,4-dichlorophenoxy)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 607600
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: c1(nc(no1)C)C1N(C(=O)COc2c(cc(cc2)Cl)Cl)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C16H17Cl2N3O3/c1-10-19-16(24-20-10)13-4-2-3-7-21(13)15(22)9-23-14-6-5-11(17)8-12(14)18/h5-6,8,13H,2-4,7,9H2,1H3
• InChIKey: MNGUEBPGEAKKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dichlorophenoxy)acetyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.474346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.30362
• LogD (pH = 7.4): 3.30362
• Log P: 3.30362
• 摩尔折射率: 90.8984 cm^3
• 极化性: 34.744484 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4