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

• ChemBase编号: 399806
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)CCCn2nccc2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCCn1cccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c1-2-30-20(29)21(17-18-7-3-4-8-19(18)22(23,24)25)9-15-27(16-10-21)12-6-14-28-13-5-11-26-28/h3-5,7-8,11,13H,2,6,9-10,12,14-17H2,1H3
• InChIKey: LWXXKOBZNIQGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1H-pyrazol-1-yl)propyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(pyrazol-1-yl)propyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[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): 0.97588134
• LogD (pH = 7.4): 2.6487947
• Log P: 4.067758
• 摩尔折射率: 120.9162 cm^3
• 极化性: 41.33255 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: 4.07
• LOG S: -3.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7