ethyl 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 588420
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C26H30FN3O3/c1-2-32-25(31)26(13-16-33-23-9-4-3-5-10-23)11-14-30(15-12-26)19-21-18-28-29-24(21)20-7-6-8-22(27)17-20/h3-10,17-18H,2,11-16,19H2,1H3,(H,28,29)
• InChIKey: KTGZHRDPAICOAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3011067
• LogD (pH = 7.4): 4.0735297
• Log P: 4.868473
• 摩尔折射率: 126.4589 cm^3
• 极化性: 49.822044 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.08
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8