ethyl 1-[4-(1H-pyrazol-1-yl)butan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 727765
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C(CCn2nccc2)C)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(CCn1cccn1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-3-31-21(30)22(17-19-7-4-5-8-20(19)23(24,25)26)10-15-28(16-11-22)18(2)9-14-29-13-6-12-27-29/h4-8,12-13,18H,3,9-11,14-17H2,1-2H3
• InChIKey: GAYAYPTVFXGIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(1H-pyrazol-1-yl)butan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[4-(pyrazol-1-yl)butan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-[2-(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): 1.2712998
• LogD (pH = 7.4): 2.8532617
• Log P: 4.484333
• 摩尔折射率: 125.335 cm^3
• 极化性: 43.15955 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7