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

• ChemBase编号: 438527
• 分子式: C16H18Cl2N4O2
• 平均质量: 369.24572
• 单一同位素质量: 368.0806812
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)COc2c(cc(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H18Cl2N4O2/c1-21-10-19-20-16(21)11-4-6-22(7-5-11)15(23)9-24-14-3-2-12(17)8-13(14)18/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: NIFXXUIBXCRUKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.583836
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.679416
• LogD (pH = 7.4): 1.6795759
• Log P: 1.6795781
• 摩尔折射率: 94.1356 cm^3
• 极化性: 35.522522 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4