(3R,5S)-1-benzyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 763265
• 分子式: C25H31F3N2O2
• 平均质量: 448.5210496
• 单一同位素质量: 448.2337629
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C25H31F3N2O2/c1-18(2)13-29-24(31)21-11-20(15-30(16-21)14-19-7-4-3-5-8-19)17-32-23-10-6-9-22(12-23)25(26,27)28/h3-10,12,18,20-21H,11,13-17H2,1-2H3,(H,29,31)/t20-,21+/m0/s1
• InChIKey: KXRBBJWUTZCUCN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-isobutyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.91296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7714478
• LogD (pH = 7.4): 3.351206
• Log P: 4.9865484
• 摩尔折射率: 119.8268 cm^3
• 极化性: 45.64928 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.79
• LOG S: -5.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7