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

• ChemBase编号: 816604
• 分子式: C17H22F3NO4S
• 平均质量: 393.4210896
• 单一同位素质量: 393.12216385
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO4S/c1-3-25-15(22)16(7-9-21(10-8-16)26(2,23)24)12-13-5-4-6-14(11-13)17(18,19)20/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: FQMBNTKLABXQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methanesulfonyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-methanesulfonyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(methylsulfonyl)-4-[3-(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): 2.5001507
• LogD (pH = 7.4): 2.5001507
• Log P: 2.5001507
• 摩尔折射率: 90.9306 cm^3
• 极化性: 35.307655 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.48
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3