ethyl 4-[1-(2-fluorophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperazine-1-carboxylate

• ChemBase编号: 672586
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C(#CC1(O)CCCC1)C(N1CCN(C(=O)OCC)CC1)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(c1ccccc1F)C#CC1(O)CCCC1
• InChI: InChI=1S/C21H27FN2O3/c1-2-27-20(25)24-15-13-23(14-16-24)19(17-7-3-4-8-18(17)22)9-12-21(26)10-5-6-11-21/h3-4,7-8,19,26H,2,5-6,10-11,13-16H2,1H3
• InChIKey: GAABJJBEKKHYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-fluorophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-fluorophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-fluorophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.218458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1217449
• LogD (pH = 7.4): 3.2279005
• Log P: 3.229437
• 摩尔折射率: 102.3393 cm^3
• 极化性: 39.117157 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6