(3R,5S)-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 484670
• 分子式: C29H33F3N2O2
• 平均质量: 498.5797296
• 单一同位素质量: 498.24941297
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C29H33F3N2O2/c1-20(2)15-33-28(35)25-13-22(19-36-27-9-5-8-26(14-27)29(30,31)32)17-34(18-25)16-21-10-11-23-6-3-4-7-24(23)12-21/h3-12,14,20,22,25H,13,15-19H2,1-2H3,(H,33,35)/t22-,25+/m0/s1
• InChIKey: BOFZGCPGPMHMQT-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-isobutyl-1-(2-naphthylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.915267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6880429
• LogD (pH = 7.4): 4.179033
• Log P: 5.976025
• 摩尔折射率: 136.277 cm^3
• 极化性: 53.091816 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.96
• LOG S: -6.71
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7