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

• ChemBase编号: 576737
• 分子式: C20H26F3NO2S
• 平均质量: 401.4861496
• 单一同位素质量: 401.16363474
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C2CCSC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CSCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3NO2S/c1-2-26-18(25)19(8-10-24(11-9-19)16-7-12-27-14-16)13-15-5-3-4-6-17(15)20(21,22)23/h3-6,16H,2,7-14H2,1H3
• InChIKey: GJQFKRNCJGQMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(thiolan-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(thiolan-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(tetrahydro-3-thienyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4366914
• LogD (pH = 7.4): 3.159963
• Log P: 4.4150105
• 摩尔折射率: 102.8001 cm^3
• 极化性: 39.173782 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.93
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4