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

• ChemBase编号: 701158
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C27H33N3O3/c1-3-32-26(31)27(16-19-33-24-12-8-5-9-13-24)14-17-30(18-15-27)21-23-20-29(2)28-25(23)22-10-6-4-7-11-22/h4-13,20H,3,14-19,21H2,1-2H3
• InChIKey: JLUHDWXGBUIWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1035552
• LogD (pH = 7.4): 3.8733182
• Log P: 4.849447
• 摩尔折射率: 141.4585 cm^3
• 极化性: 51.9586 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 4.77
• LOG S: -5.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8