ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate

• ChemBase编号: 456897
• 分子式: C19H22F5NO3
• 平均质量: 407.374896
• 单一同位素质量: 407.15198467
• SMILES: C1(CN(C(=O)CCC(F)(F)F)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(F)(F)F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H22F5NO3/c1-2-28-17(27)18(11-13-4-5-14(20)10-15(13)21)7-3-9-25(12-18)16(26)6-8-19(22,23)24/h4-5,10H,2-3,6-9,11-12H2,1H3
• InChIKey: CJBIEKVHMBQZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9038405
• LogD (pH = 7.4): 3.9038408
• Log P: 3.9038408
• 摩尔折射率: 91.6459 cm^3
• 极化性: 34.430122 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.73
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5