2-(2,4-dichlorophenoxy)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 727243
• 分子式: C17H20Cl2N4O2
• 平均质量: 383.2723
• 单一同位素质量: 382.09633126
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)COc2c(cc(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H20Cl2N4O2/c1-21-5-4-20-16(21)11-22-6-8-23(9-7-22)17(24)12-25-15-3-2-13(18)10-14(15)19/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: FWZLZACYMWXDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(2,4-dichlorophenoxy)acetyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.560635
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2935354
• LogD (pH = 7.4): 1.8713661
• Log P: 1.8920219
• 摩尔折射率: 97.6722 cm^3
• 极化性: 37.887707 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5