2-(2,5-dimethoxyphenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 696139
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCN(CC1)c1cc(C)nc(c1)C)OC
• InChI: InChI=1S/C21H27N3O3/c1-15-11-18(12-16(2)22-15)23-7-9-24(10-8-23)21(25)14-17-13-19(26-3)5-6-20(17)27-4/h5-6,11-13H,7-10,14H2,1-4H3
• InChIKey: QJQGVVJRQZLNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-[(2,5-dimethoxyphenyl)acetyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19203475
• LogD (pH = 7.4): 0.10729502
• Log P: 1.7193688
• 摩尔折射率: 105.4823 cm^3
• 极化性: 40.251846 Å^3
• 极化表面积: 54.9 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: 2.45
• LOG S: -3.99
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5