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

• ChemBase编号: 529755
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCc3ccccc3)CNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)NCCc1ccccc1
• InChI: InChI=1S/C22H25F3N2O2/c23-22(24,25)19-7-4-8-20(12-19)29-15-17-11-18(14-26-13-17)21(28)27-10-9-16-5-2-1-3-6-16/h1-8,12,17-18,26H,9-11,13-15H2,(H,27,28)/t17-,18+/m0/s1
• InChIKey: KCAUJMYAMSZVFU-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49420744
• LogD (pH = 7.4): 1.6787208
• Log P: 3.6478584
• 摩尔折射率: 105.5429 cm^3
• 极化性: 40.158375 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 4.15
• LOG S: -5.59
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7