ethyl 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 568826
• 分子式: C24H32F3N3O2
• 平均质量: 451.5249896
• 单一同位素质量: 451.24466194
• SMILES: n1(nc(cc1C)C)CC(N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cn1nc(cc1C)C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H32F3N3O2/c1-5-32-22(31)23(15-20-8-6-7-9-21(20)24(25,26)27)10-12-29(13-11-23)19(4)16-30-18(3)14-17(2)28-30/h6-9,14,19H,5,10-13,15-16H2,1-4H3
• InChIKey: JGOLHPQMBHFVEM-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-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 3.738836
• Log P: 4.755305
• 摩尔折射率: 130.2108 cm^3
• 极化性: 44.83615 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9716526

Provided by Chembridge

• Log P: 4.59
• LOG S: -4.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0