(3R,5S)-1-(2-phenylethyl)-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine

• ChemBase编号: 854699
• 分子式: C26H31F3N2O2
• 平均质量: 460.5317496
• 单一同位素质量: 460.2337629
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1
• InChI: InChI=1S/C26H31F3N2O2/c27-26(28,29)23-9-6-10-24(16-23)33-19-21-15-22(25(32)31-12-4-5-13-31)18-30(17-21)14-11-20-7-2-1-3-8-20/h1-3,6-10,16,21-22H,4-5,11-15,17-19H2/t21-,22+/m0/s1
• InChIKey: BUBRDRYGLBHWLU-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-(2-phenylethyl)-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• IUPAC传统名: (3R,5S)-1-(2-phenylethyl)-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• 别名: (3R,5S)-1-(2-phenylethyl)-3-(1-pyrrolidinylcarbonyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3132774
• LogD (pH = 7.4): 2.6971767
• Log P: 4.66038
• 摩尔折射率: 123.2753 cm^3
• 极化性: 46.693733 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 5.26
• LOG S: -5.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7