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

• ChemBase编号: 695247
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]nc1C(=O)OCC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31N3O5/c1-4-30-21(27)20-18(14-24-25-20)15-26-11-7-10-23(16-26,22(28)31-5-2)13-17-8-6-9-19(12-17)29-3/h6,8-9,12,14H,4-5,7,10-11,13,15-16H2,1-3H3,(H,24,25)
• InChIKey: HUIBRPVAUOTXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5299362
• LogD (pH = 7.4): 3.1452847
• Log P: 3.4733975
• 摩尔折射率: 118.0958 cm^3
• 极化性: 45.519608 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.96
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 6