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

• ChemBase编号: 425587
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(c(CN2CCC(C(=O)OCC)(Cc3cc(OC)ccc3)CC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]nc1C(=O)OCC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31N3O5/c1-4-30-21(27)20-18(15-24-25-20)16-26-11-9-23(10-12-26,22(28)31-5-2)14-17-7-6-8-19(13-17)29-3/h6-8,13,15H,4-5,9-12,14,16H2,1-3H3,(H,24,25)
• InChIKey: MUXBEUUHBAUIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.07539
• LogD (pH = 7.4): 3.2341423
• Log P: 3.31749
• 摩尔折射率: 118.2498 cm^3
• 极化性: 45.519615 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: 3.57
• LOG S: -3.42
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 6