ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 736944
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(nc1C)CC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-4-29-16-19(17(3)27-29)15-28-11-9-22(10-12-28,21(30)31-5-2)14-18-7-6-8-20(13-18)23(24,25)26/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3
• InChIKey: DVSJEOODZGOWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1138158
• LogD (pH = 7.4): 3.8510435
• Log P: 4.418729
• 摩尔折射率: 125.9145 cm^3
• 极化性: 43.079407 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5