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

• ChemBase编号: 677523
• 分子式: C18H19Cl2N3O3
• 平均质量: 396.26776
• 单一同位素质量: 395.08034684
• SMILES: c1(C(=O)C2CN(C(=O)COc3c(cc(cc3)Cl)Cl)CCC2)n(ccn1)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19Cl2N3O3/c1-22-8-6-21-18(22)17(25)12-3-2-7-23(10-12)16(24)11-26-15-5-4-13(19)9-14(15)20/h4-6,8-9,12H,2-3,7,10-11H2,1H3
• InChIKey: KLPMLZIOABKUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(2,4-dichlorophenoxy)acetyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.639886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.591874
• LogD (pH = 7.4): 2.6078565
• Log P: 2.608065
• 摩尔折射率: 99.2047 cm^3
• 极化性: 38.30559 Å^3
• 极化表面积: 64.43 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: 2.3
• LOG S: -4.05
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5