ethyl 4-({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)piperidine-1-carboxylate

• ChemBase编号: 831064
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1(c(c(cn1)C(NC1CCN(C(=O)OCC)CC1)C)C)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-4-27-20(26)24-10-8-17(9-11-24)23-14(2)19-13-22-25(15(19)3)18-7-5-6-16(21)12-18/h5-7,12-14,17,23H,4,8-11H2,1-3H3
• InChIKey: QBDVMUIBCLHZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5354002
• LogD (pH = 7.4): 0.6957337
• Log P: 2.606051
• 摩尔折射率: 103.5471 cm^3
• 极化性: 39.94015 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4