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

• ChemBase编号: 522287
• 分子式: C21H28F3NO2S
• 平均质量: 415.5127296
• 单一同位素质量: 415.1792848
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C2CCSCC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCSCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2S/c1-2-27-19(26)20(15-16-5-3-4-6-18(16)21(22,23)24)9-11-25(12-10-20)17-7-13-28-14-8-17/h3-6,17H,2,7-15H2,1H3
• InChIKey: KEYJBRKKSLCQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(thian-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(thian-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(tetrahydro-2H-thiopyran-4-yl)-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): 1.3559854
• LogD (pH = 7.4): 2.8656864
• Log P: 4.630878
• 摩尔折射率: 107.5115 cm^3
• 极化性: 41.000584 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: 4.16
• LOG S: -4.3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4