1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 353738
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(Cc2ncccc2C)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H28FN3O/c1-17-5-4-10-25-20(17)15-26-11-13-27(14-12-26)21(28)23(16-22(23,2)3)18-6-8-19(24)9-7-18/h4-10H,11-16H2,1-3H3
• InChIKey: CXGBMYBTVGBVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0708017
• LogD (pH = 7.4): 3.5537531
• Log P: 3.56526
• 摩尔折射率: 108.5194 cm^3
• 极化性: 41.966713 Å^3
• 极化表面积: 36.44 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: 3.19
• LOG S: -3.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4