ethyl 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]piperidine-1-carboxylate

• ChemBase编号: 608216
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C1(C(C1)(C)C)(C(=O)NC1CCN(C(=O)OCC)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O3/c1-4-26-18(25)23-11-9-16(10-12-23)22-17(24)20(13-19(20,2)3)14-5-7-15(21)8-6-14/h5-8,16H,4,9-13H2,1-3H3,(H,22,24)
• InChIKey: UKLDVHAPXZCIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.837836
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6225696
• LogD (pH = 7.4): 2.62257
• Log P: 2.62257
• 摩尔折射率: 96.6924 cm^3
• 极化性: 37.451824 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5