ethyl 4-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 351731
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(c(c[nH]n1)CNC1CCN(C(=O)OCC)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1c[nH]nc1c1ccc(cc1F)OC
• InChI: InChI=1S/C19H25FN4O3/c1-3-27-19(25)24-8-6-14(7-9-24)21-11-13-12-22-23-18(13)16-5-4-15(26-2)10-17(16)20/h4-5,10,12,14,21H,3,6-9,11H2,1-2H3,(H,22,23)
• InChIKey: MZIYSTCUNGTIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.210248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1089741
• LogD (pH = 7.4): -0.13657372
• Log P: 2.0836844
• 摩尔折射率: 100.5317 cm^3
• 极化性: 39.542957 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4