N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyethyl)piperidine-4-carboxamide

• ChemBase编号: 762293
• 分子式: C17H22F4N2O2
• 平均质量: 362.3623928
• 单一同位素质量: 362.16174083
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)C2CCN(CC2)CCOC)ccc1)F
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C17H22F4N2O2/c1-25-10-9-23-7-5-12(6-8-23)16(24)22-11-13-3-2-4-14(15(13)18)17(19,20)21/h2-4,12H,5-11H2,1H3,(H,22,24)
• InChIKey: REUDKTGJIPYUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(2-methoxyethyl)piperidine-4-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.32

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.377582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70984477
• LogD (pH = 7.4): 0.9651649
• Log P: 2.3780615
• 摩尔折射率: 86.9351 cm^3
• 极化性: 32.307034 Å^3
• 极化表面积: 41.57 Å^2