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

• ChemBase编号: 558444
• 分子式: C15H16Cl2N4O2
• 平均质量: 355.21914
• 单一同位素质量: 354.06503113
• SMILES: n1(cnnc1)C1CCN(C(=O)COc2c(cc(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C15H16Cl2N4O2/c16-11-1-2-14(13(17)7-11)23-8-15(22)20-5-3-12(4-6-20)21-9-18-19-10-21/h1-2,7,9-10,12H,3-6,8H2
• InChIKey: LZRFEBWGNQQNMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.583004
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0964319
• LogD (pH = 7.4): 1.0966903
• Log P: 1.0966936
• 摩尔折射率: 89.4197 cm^3
• 极化性: 33.772934 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: 1.73
• LOG S: -3.27
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4