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

• ChemBase编号: 730398
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H31N3O3/c1-3-25-18-19(16-23-25)17-24-13-10-22(11-14-24,21(26)27-4-2)12-15-28-20-8-6-5-7-9-20/h5-9,16,18H,3-4,10-15,17H2,1-2H3
• InChIKey: MKQSUEFKPDQLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-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): 1.130438
• LogD (pH = 7.4): 2.7884674
• Log P: 3.1731791
• 摩尔折射率: 121.4429 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: 3.5
• LOG S: -3.67
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7