ethyl 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 432985
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: n1(nc(cc1C)C)CC(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C24H35N3O3/c1-5-29-23(28)24(13-16-30-22-9-7-6-8-10-22)11-14-26(15-12-24)21(4)18-27-20(3)17-19(2)25-27/h6-10,17,21H,5,11-16,18H2,1-4H3
• InChIKey: OSXCKNYUGLWMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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): 0.8724877
• LogD (pH = 7.4): 2.641298
• Log P: 3.6411254
• 摩尔折射率: 130.3307 cm^3
• 极化性: 46.354168 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: 3.92
• LOG S: -4.24
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8