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

• ChemBase编号: 415006
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)CCOc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-3-25-17-19(15-23-25)16-24-13-8-11-22(18-24,21(26)27-4-2)12-14-28-20-9-6-5-7-10-20/h5-7,9-10,15,17H,3-4,8,11-14,16,18H2,1-2H3
• InChIKey: ROAWKXSUXRAJCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6847252
• LogD (pH = 7.4): 2.4588585
• Log P: 3.3290868
• 摩尔折射率: 121.2889 cm^3
• 极化性: 42.82622 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: 4.29
• LOG S: -3.61
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7