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

• ChemBase编号: 678336
• 分子式: C33H33F3N2O2
• 平均质量: 546.6225296
• 单一同位素质量: 546.24941297
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc2c(c1)cccc2)NCCc1ccccc1
• InChI: InChI=1S/C33H33F3N2O2/c34-33(35,36)30-11-6-12-31(19-30)40-23-26-18-29(32(39)37-16-15-24-7-2-1-3-8-24)22-38(21-26)20-25-13-14-27-9-4-5-10-28(27)17-25/h1-14,17,19,26,29H,15-16,18,20-23H2,(H,37,39)/t26-,29+/m0/s1
• InChIKey: WWANSLLHTQGQCP-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4568744
• LogD (pH = 7.4): 4.9478636
• Log P: 6.7448564
• 摩尔折射率: 151.9004 cm^3
• 极化性: 58.994217 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 7.6
• LOG S: -8.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9