ethyl 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 360952
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C)C(=O)OCC
• InChI: InChI=1S/C23H33N3O3/c1-5-29-22(27)23(10-13-28-4)8-11-26(12-9-23)16-19-15-24-25-21(19)20-14-17(2)6-7-18(20)3/h6-7,14-15H,5,8-13,16H2,1-4H3,(H,24,25)
• InChIKey: HWKMDJKGWFYVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.486646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3786902
• LogD (pH = 7.4): 3.15212
• Log P: 4.061589
• 摩尔折射率: 116.8162 cm^3
• 极化性: 45.969177 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.97
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6