1-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 430855
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(N2CCC(CC2)O)CC1)c1c(F)cccc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C22H31FN2O2/c1-21(2)15-22(21,18-5-3-4-6-19(18)23)20(27)25-11-7-16(8-12-25)24-13-9-17(26)10-14-24/h3-6,16-17,26H,7-15H2,1-2H3
• InChIKey: MWBHQVPTACFELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2727066
• LogD (pH = 7.4): 0.28724724
• Log P: 1.9613122
• 摩尔折射率: 104.67 cm^3
• 极化性: 40.614487 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3