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

• ChemBase编号: 642596
• 分子式: C26H28F3N3O2
• 平均质量: 471.5146296
• 单一同位素质量: 471.21336181
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O2/c1-2-34-24(33)25(16-20-7-6-8-22(15-20)26(27,28)29)11-13-31(14-12-25)18-21-17-30-32(19-21)23-9-4-3-5-10-23/h3-10,15,17,19H,2,11-14,16,18H2,1H3
• InChIKey: FYVXRQXXZYCVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-phenylpyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1-phenyl-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): 3.4123116
• LogD (pH = 7.4): 5.1161137
• Log P: 5.588509
• 摩尔折射率: 126.0327 cm^3
• 极化性: 47.910637 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.58
• LOG S: -6.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6