ethyl 1-(1,4-dithiepan-6-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 823755
• 分子式: C21H28F3NO2S2
• 平均质量: 447.5777296
• 单一同位素质量: 447.1513558
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C3CSCCSC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CSCCSC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2S2/c1-2-27-19(26)20(13-16-5-3-4-6-18(16)21(22,23)24)7-9-25(10-8-20)17-14-28-11-12-29-15-17/h3-6,17H,2,7-15H2,1H3
• InChIKey: OSEZPXPCHCZAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,4-dithiepan-6-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1,4-dithiepan-6-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(1,4-dithiepan-6-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): 1.740098
• LogD (pH = 7.4): 3.4586337
• Log P: 4.7318273
• 摩尔折射率: 115.4178 cm^3
• 极化性: 44.067703 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: 4.69
• LOG S: -4.43
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4