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

• ChemBase编号: 819067
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-2-31-25(30)26(15-18-32-24-11-7-4-8-12-24)13-16-28(17-14-26)20-22-19-27-29(21-22)23-9-5-3-6-10-23/h3-12,19,21H,2,13-18,20H2,1H3
• InChIKey: DUFRKIILLAPVCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.363397
• LogD (pH = 7.4): 4.046247
• Log P: 4.47433
• 摩尔折射率: 126.1526 cm^3
• 极化性: 49.50498 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: 4.91
• LOG S: -5.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8