(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 667941
• 分子式: C27H31F3N4O2
• 平均质量: 500.5558496
• 单一同位素质量: 500.23991091
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1)NCCc1nc[nH]c1
• InChI: InChI=1S/C27H31F3N4O2/c28-27(29,30)23-7-4-8-25(14-23)36-18-21-13-22(26(35)32-11-9-24-15-31-19-33-24)17-34(16-21)12-10-20-5-2-1-3-6-20/h1-8,14-15,19,21-22H,9-13,16-18H2,(H,31,33)(H,32,35)/t21-,22+/m0/s1
• InChIKey: PJCRPTOHCSHFRO-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17236227
• LogD (pH = 7.4): 1.9667228
• Log P: 3.955394
• 摩尔折射率: 132.5822 cm^3
• 极化性: 50.167946 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.29
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 10