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

• ChemBase编号: 448934
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]nc1C(=O)OCC)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O4/c1-4-29-21(27)20-19(14-24-25-20)15-26-12-8-11-23(16-26,22(28)30-5-2)13-18-10-7-6-9-17(18)3/h6-7,9-10,14H,4-5,8,11-13,15-16H2,1-3H3,(H,24,25)
• InChIKey: AHZVVACZIXSXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.967039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1164553
• LogD (pH = 7.4): 3.7675683
• Log P: 4.1444902
• 摩尔折射率: 116.6738 cm^3
• 极化性: 44.752144 Å^3
• 极化表面积: 84.52 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: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.6
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6