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

• ChemBase编号: 577206
• 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)(CC2)CCOc2ccccc2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C23H31N3O5/c1-3-29-21(27)20-18(16-24-25-20)17-26-13-10-23(11-14-26,22(28)30-4-2)12-15-31-19-8-6-5-7-9-19/h5-9,16H,3-4,10-15,17H2,1-2H3,(H,24,25)
• InChIKey: CKIYFWZYITVFDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0754342
• LogD (pH = 7.4): 3.1689074
• Log P: 3.2388303
• 摩尔折射率: 117.8802 cm^3
• 极化性: 45.522266 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.94
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 8