1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 704337
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(c2n(ccn2)C)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccccc1F)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H26FN3O/c1-20(2)14-21(20,16-6-4-5-7-17(16)22)19(26)25-11-8-15(9-12-25)18-23-10-13-24(18)3/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
• InChIKey: PKIVHUIRSLVPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.418529
• LogD (pH = 7.4): 3.081786
• Log P: 3.1144195
• 摩尔折射率: 99.583 cm^3
• 极化性: 38.157505 Å^3
• 极化表面积: 38.13 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: 2.94
• LOG S: -4.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3