(3R,5S)-N-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 617303
• 分子式: C28H30F3N3O2
• 平均质量: 497.5519096
• 单一同位素质量: 497.22901188
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)NCCc1ccccc1
• InChI: InChI=1S/C28H30F3N3O2/c29-28(30,31)25-7-4-8-26(16-25)36-20-23-15-24(19-34(18-23)17-22-9-12-32-13-10-22)27(35)33-14-11-21-5-2-1-3-6-21/h1-10,12-13,16,23-24H,11,14-15,17-20H2,(H,33,35)/t23-,24+/m0/s1
• InChIKey: BMIVSZXEMUBNKE-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2-phenylethyl)-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.650285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6456336
• LogD (pH = 7.4): 3.3963504
• Log P: 4.537707
• 摩尔折射率: 133.2933 cm^3
• 极化性: 50.653046 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9