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

• ChemBase编号: 619256
• 分子式: C25H31F3N2O3
• 平均质量: 464.5204496
• 单一同位素质量: 464.22867752
• SMILES: [C@H]1(C(=O)NCCCOC)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C25H31F3N2O3/c1-32-12-6-11-29-24(31)21-13-20(16-30(17-21)15-19-7-3-2-4-8-19)18-33-23-10-5-9-22(14-23)25(26,27)28/h2-5,7-10,14,20-21H,6,11-13,15-18H2,1H3,(H,29,31)/t20-,21+/m0/s1
• InChIKey: OCFIXDGWZFGIRS-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.835327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54012895
• LogD (pH = 7.4): 2.119887
• Log P: 3.7552295
• 摩尔折射率: 121.9915 cm^3
• 极化性: 46.37816 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9