1-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 518652
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(c2ccncc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-21(2)16-22(21,17-4-6-19(27-3)7-5-17)20(26)25-14-12-24(13-15-25)18-8-10-23-11-9-18/h4-11H,12-16H2,1-3H3
• InChIKey: WRTUUQUWFHSKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8537098
• LogD (pH = 7.4): 2.0020185
• Log P: 2.8366406
• 摩尔折射率: 106.1331 cm^3
• 极化性: 40.839756 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4