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

• ChemBase编号: 399326
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H29N3O5/c1-5-29-21(25)14-7-6-8-24(12-14)13-16-11-22-23-19(16)15-9-17(26-2)20(28-4)18(10-15)27-3/h9-11,14H,5-8,12-13H2,1-4H3,(H,22,23)
• InChIKey: ASHUITJHAOQFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21505016
• LogD (pH = 7.4): 1.5562385
• Log P: 2.5106087
• 摩尔折射率: 110.1875 cm^3
• 极化性: 43.775253 Å^3
• 极化表面积: 85.91 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: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.02
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4