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

• ChemBase编号: 741953
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(c2ccncc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H24FN3O/c1-20(2)15-21(20,16-3-5-17(22)6-4-16)19(26)25-13-11-24(12-14-25)18-7-9-23-10-8-18/h3-10H,11-15H2,1-2H3
• InChIKey: PNNAHPWZNQJAAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.154083
• LogD (pH = 7.4): 2.3023915
• Log P: 3.137014
• 摩尔折射率: 99.8863 cm^3
• 极化性: 37.976 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3